lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc2n(n1)CCCCC2
InChIKey: XGVPBSYBOYZKNP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.43, ALogP 3.04, HBA 5, HBD 1, PSA 59.81, QED 0.88
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc2ncsc2c1
InChIKey: CJCANTYTSYHSEF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.3, ALogP 3.69, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(OCC)cc1
InChIKey: WOIJFMFWVBHFDL-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 455.44, ALogP 2.96, HBA 8, HBD 1, PSA 108.75, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)sc(NC(=O)c2ccc3c(c2)OCO3)c1C#N
InChIKey: SKPJXAIZLOFHBA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.43, ALogP 2.38, HBA 7, HBD 1, PSA 100.89, QED 0.85
Compound (SMILES): CC(C)(C)Cc1nnc(NS(=O)(=O)c2ccc(F)cc2)s1
InChIKey: RPODJOFYGYNBRW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.42, ALogP 3.07, HBA 5, HBD 1, PSA 71.95, QED 0.94
Compound (SMILES): CCCC(=O)n1nc(-c2ccccc2)nc1N
InChIKey: BZLRZNISTORZEP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.27, ALogP 1.97, HBA 5, HBD 1, PSA 73.8, QED 0.87
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O
InChIKey: ANOXMQUCIJSCQD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 402.4, ALogP 2.02, HBA 8, HBD 2, PSA 119.85, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1OC
InChIKey: LZNIWGZJFASJSL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.58, ALogP 4.34, HBA 7, HBD 1, PSA 93.65, QED 0.55
Compound (SMILES): CC(C)C(=O)Nc1nnc(SCC(=O)NC2CC2)s1
InChIKey: RZNNSZSUHFOTPX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.41, ALogP 1.5, HBA 6, HBD 2, PSA 83.98, QED 0.61
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)N(c2ccccc2)C(S)=NC1c1cccc(C(F)(F)F)c1
InChIKey: XVTDBYUFUDSVFK-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 497.54, ALogP 6.47, HBA 4, HBD 2, PSA 53.93, QED 0.4
Compound (SMILES): COC(=O)c1ccccc1COn1c(=O)c[n+]([O-])c2ccccc21
InChIKey: AMHJFDDNRUHCQB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 326.31, ALogP 1.05, HBA 6, HBD 0, PSA 84.47, QED 0.41
Compound (SMILES): COc1ccc2cc(C#N)c(N3CCN(Cc4nnnn4CCC(C)C)CC3)nc2c1
InChIKey: IEGMTTKVVMLJFA-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 420.52, ALogP 2.47, HBA 9, HBD 0, PSA 95.99, QED 0.58
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cccnc2)c1
InChIKey: JTFFVIBKHIYKCR-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.28, ALogP 2.35, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Oc1cc(N)n(S(=O)(=O)c2ccc(F)cc2)n1
InChIKey: AXRAWEUDHRLNER-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 476.87, ALogP 3.68, HBA 9, HBD 1, PSA 130.31, QED 0.43
Compound (SMILES): CNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cccc(C)c2nc1O
InChIKey: QAWVYUKKFFMGIE-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 381.5, ALogP 3.76, HBA 4, HBD 2, PSA 57.62, QED 0.66
Compound (SMILES): CC(C)c1cccc2nc3c(c([Si](C)(C)C(C)(C)C)c12)Cn1c-3cccc1=O
InChIKey: MJKHLZFTJSQVKA-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.6
Compound (SMILES): O=c1c2ccccc2cnn1Cc1nnc(S)n1-c1ccccc1
InChIKey: KCYZGPOLBGTNDH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.39, ALogP 2.31, HBA 7, HBD 1, PSA 65.6, QED 0.58
Compound (SMILES): CCCC(=O)Nc1nn(C)c2nc3cc(C)ccc3cc12
InChIKey: KIWKLFHHVGFZFN-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.35, ALogP 3.17, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c(Cl)c1
InChIKey: RPRYZFYPNNAYIX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.91, ALogP 3.02, HBA 6, HBD 2, PSA 102.96, QED 0.65
Compound (SMILES): COCCn1c(=O)c(-c2cn(C)c3ccccc23)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: XTEUFGPEIZSQEC-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.49, ALogP 3.79, HBA 9, HBD 0, PSA 93.29, QED 0.37
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCc3ccc(C)cc3)cc21
InChIKey: ORMDPKWYQLPSFI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 418.52, ALogP 4.07, HBA 3, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): COc1cc(-c2nc3sc(C)c(C)c3c(=O)o2)cc(OC)c1OC
InChIKey: YTWHVESSMWELBT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.39, ALogP 3.56, HBA 7, HBD 0, PSA 70.79, QED 0.72
Compound (SMILES): COc1ccccc1N(CC(=O)NCCSc1ccccc1)S(C)(=O)=O
InChIKey: MAXZBZXTZDUMOV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.52, ALogP 2.37, HBA 5, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccc(-n2nncc2-c2ccccc2)cc1
InChIKey: QDTSERGJKKXRRK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.44, ALogP 4.59, HBA 5, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIKey: ZARCISUCLKZFBV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 298.36, ALogP 1.42, HBA 4, HBD 0, PSA 66.92, QED 0.85
Compound (SMILES): O=C(Nc1c(C(=O)N2CCCCC2)cnn1-c1ccccc1)c1ccccc1
InChIKey: YUXCKESVZUAENN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.44, ALogP 3.75, HBA 4, HBD 1, PSA 67.23, QED 0.76
Compound (SMILES): CCOC(=O)C1C2c3ccccc3OC1(C)N=C1SCC(=O)N12
InChIKey: UVGHDRGQXQVMNW-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 332.38, ALogP 1.96, HBA 6, HBD 0, PSA 68.2, QED 0.77
Compound (SMILES): CCCCN(C)C(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: AVVMAWKGQXETAO-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 400.97, ALogP 3.68, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CCCN1CCN(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)NCc4ccccc4)ccc32)CC1
InChIKey: OEXMJXQRAOUXCZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 472.57, ALogP 1.63, HBA 7, HBD 1, PSA 104.86, QED 0.53
Compound (SMILES): Cl.O=C1C2CCN(CC2)C1Cc1ccc(OCc2ccccc2)cc1
InChIKey: XWLBHFZDKQYHRW-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 321.42, ALogP 3.47, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O
InChIKey: CVGHJUYFIRTXJT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 21589 nM (pChEMBL 4.670000076293945)
Descriptors: MW 445.39, ALogP 3.65, HBA 6, HBD 2, PSA 146.92, QED 0.35
Compound (SMILES): CCN1CCN(CCCNC(=O)c2ccc(C[S+]([O-])c3ccc(Br)cc3)o2)CC1
InChIKey: NHICAPQQJUYIAW-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 482.44, ALogP 3.11, HBA 5, HBD 1, PSA 71.78, QED 0.44
Compound (SMILES): Cc1nn(CC(=O)NC(C)c2ccccc2)c(C)c1[N+](=O)[O-]
InChIKey: XFKRJJZWUYEDJE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 302.33, ALogP 2.29, HBA 5, HBD 1, PSA 90.06, QED 0.68
Compound (SMILES): Cn1c(-n2c(CCCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)nc2ccccc21
InChIKey: ZPNBULSXQHIXGW-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 463.5, ALogP 3.5, HBA 7, HBD 0, PSA 90.09, QED 0.37
Compound (SMILES): COc1ccc(C(=O)NNC(=O)c2cccc(F)c2)cc1
InChIKey: JYPQZJISGHVCHP-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 288.28, ALogP 1.91, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CC12CN3CCN(CC(C3)C1(O)CN1CCOCC1)C2
InChIKey: IISAOBKXRWBTNJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 281.4, ALogP -0.68, HBA 5, HBD 1, PSA 39.18, QED 0.73
Compound (SMILES): CCOc1cc(S(=O)(=O)n2nc(C)cc2C)ccc1F
InChIKey: SUXRKOOGMBWAFB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.34, ALogP 2.27, HBA 5, HBD 0, PSA 61.19, QED 0.87
Compound (SMILES): COc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Cl
InChIKey: JLTONPRENNPEAR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 406.87, ALogP 1.95, HBA 9, HBD 1, PSA 84.87, QED 0.8
Compound (SMILES): Cc1nnc(O)nc1NCc1ccccc1
InChIKey: ZYTKVJJGOZXSTK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 216.24, ALogP 1.5, HBA 5, HBD 2, PSA 70.93, QED 0.81
Compound (SMILES): O=C1CCCN2N=C(SCC(=O)Nc3ccc(Cl)cc3)SC2=N1
InChIKey: XERWQCPOJHSZRL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 368.87, ALogP 3.01, HBA 6, HBD 1, PSA 74.13, QED 0.89
Compound (SMILES): CCc1nnc2c(NCc3ccc(F)cc3)nc3ccccc3n12
InChIKey: HICQECYRFDYDGI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 321.36, ALogP 3.59, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): O=C(NCCO)c1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1
InChIKey: UIXSYUZDGAUXPB-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 400.44, ALogP 3.47, HBA 6, HBD 4, PSA 107.37, QED 0.37
Compound (SMILES): CCOC(=O)c1sc(=S)n(C)c1NC(=O)c1ccc(F)cc1
InChIKey: JYQKWCSOWCLYTR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 340.4, ALogP 3.38, HBA 6, HBD 1, PSA 60.33, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)c1ccoc1
InChIKey: GVRRNXHKGSQJBT-SOFGYWHQSA-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 248.28, ALogP 4.33, HBA 2, HBD 0, PSA 30.21, QED 0.51
Compound (SMILES): Cc1cc(N2CCOCC2)nc(SCc2ccc(Cl)cc2Cl)n1
InChIKey: AGCSFEMNYLPWSY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.31, ALogP 4.22, HBA 5, HBD 0, PSA 38.25, QED 0.6
Compound (SMILES): COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)C1c1ccccn1
InChIKey: QYFOEYSFSMODLM-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 352.39, ALogP 2.61, HBA 5, HBD 1, PSA 79.73, QED 0.81
Compound (SMILES): Cc1ccc(CNC(=O)Cc2cccs2)cc1
InChIKey: CWLVAWNDMFRWPI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 245.35, ALogP 2.92, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNC(=O)Cc2ccccc2)cc1
InChIKey: XAKLUAAWACVQLP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 361.42, ALogP 0.31, HBA 4, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)N1CCCN(Cc2ccccc2F)CC1
InChIKey: OAAOXKKWBFZCSK-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 427.34, ALogP 3.48, HBA 3, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCCCC2)c(C)c1N(C)S(=O)(=O)c1ccccc1
InChIKey: PSDRQKWWPSGGPT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 436.6, ALogP 3.61, HBA 4, HBD 0, PSA 74.76, QED 0.72
Compound (SMILES): Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1-c1ccccc1
InChIKey: NMDRMVHJCSDRFA-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 416.49, ALogP 2.22, HBA 7, HBD 2, PSA 98.3, QED 0.52
Compound (SMILES): CCCOc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCO)cc1
InChIKey: FFDSSKCYHDETKI-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 421.5, ALogP 3.73, HBA 5, HBD 3, PSA 98.68, QED 0.54
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12
InChIKey: XKWILXCQJFNUJH-DEOSSOPVSA-N
Target: Plectin (SINGLE PROTEIN), Homo sapiens
UniProt: Q15149
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the binding of Siah-1 and a peptide ligand via a fluorescence polarization assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1826, AID2127, AID2141]
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 485.54, ALogP 4.19, HBA 5, HBD 2, PSA 105.84, QED 0.34
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NCc1ccncc1
InChIKey: MCJQNWABTXCSIE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.17, ALogP 3.08, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): CCOC(=O)COc1ccc([N+](=O)[O-])cc1
InChIKey: DYHFNINPHJQASC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 225.2, ALogP 1.54, HBA 5, HBD 0, PSA 78.67, QED 0.43
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2
InChIKey: YRDKPVDCHWDKLS-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 449.37, ALogP 3.57, HBA 3, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): CCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OCC(N)=O
InChIKey: BJAPOLUXSPRCNK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.29, ALogP 3.1, HBA 6, HBD 2, PSA 92.04, QED 0.66
Compound (SMILES): CCCCN(CC)CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O
InChIKey: KMEVILIFYWHHTR-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 552.74, ALogP 4.01, HBA 6, HBD 1, PSA 91.72, QED 0.34
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2C(=O)CC2(/C=C/c2ccccc2)C(=O)NC2CCCC2)cc1
InChIKey: OCUZWZQFBNYAHI-VHEBQXMUSA-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 495.65, ALogP 3.96, HBA 4, HBD 1, PSA 86.79, QED 0.53
Compound (SMILES): C=CCOC(=O)C(=O)/C=C/c1ccc2c(c1)Cc1ccccc1-2
InChIKey: OYAYTOCWCXKQJQ-CSKARUKUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 304.35, ALogP 3.57, HBA 3, HBD 0, PSA 43.37, QED 0.31
Compound (SMILES): CCN=C(S)N1CCN=C1Nc1nc(C)cc(C)n1
InChIKey: VVHRMXZVHHJCDC-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 278.38, ALogP 1.48, HBA 5, HBD 2, PSA 65.77, QED 0.49
Compound (SMILES): NC(=S)c1cc2cc(Br)ccc2oc1=O
InChIKey: KQFPMTHDZLPRKW-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 284.13, ALogP 2.19, HBA 3, HBD 1, PSA 56.23, QED 0.64
Compound (SMILES): CC(C)CC(=O)Nc1cccc(-c2cn3cccnc3n2)c1
InChIKey: ONGTUVIKSBTMJK-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 294.36, ALogP 3.38, HBA 4, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2)CC1
InChIKey: ZCNDALQLNYRSKX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452, ALogP 3.89, HBA 4, HBD 2, PSA 78.51, QED 0.69
Compound (SMILES): CCCC1(CCC)NC(=O)N(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O
InChIKey: PSZFRKQITWAICB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 439.51, ALogP 3.9, HBA 6, HBD 1, PSA 89.87, QED 0.5
Compound (SMILES): CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3N3CCOCC3)c2)CC1
InChIKey: WRXCSYXDBBMUCV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 493.03, ALogP 2.76, HBA 6, HBD 1, PSA 82.19, QED 0.67
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N2CC(=O)N(c3ccccc3)C2=N)n1
InChIKey: GNZMXKCHEUKJSZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.39, ALogP 0.79, HBA 7, HBD 1, PSA 92.55, QED 0.88
Compound (SMILES): C/C=C/c1ccc(OCCCNC2CCCC2)c(OC)c1.O=C(O)C(=O)O
InChIKey: SLBPGQKNNBYTDS-CDQVLDCRSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 289.42, ALogP 4.03, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)C1
InChIKey: NGQONNCZPOHEFT-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.32, ALogP 2.92, HBA 4, HBD 0, PSA 45.56, QED 0.83
Compound (SMILES): CN1CCN(C(=O)c2c(O)c3cccc4c3n(c2=O)CC4)CC1.Cl
InChIKey: CKOHGORIEXCJSF-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 313.36, ALogP 0.65, HBA 5, HBD 1, PSA 65.78, QED 0.84
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C)ccc1SC
InChIKey: ULWDHHNFJYKPDB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 273.42, ALogP 2.75, HBA 3, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): Cc1ccccc1C(=O)NC1CCS(=O)(=O)C1
InChIKey: XCGMQBNZFYJDNN-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 253.32, ALogP 0.91, HBA 3, HBD 1, PSA 63.24, QED 0.85
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIKey: LUDXGBZRUNEGNI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.45, ALogP 2.39, HBA 6, HBD 0, PSA 79.16, QED 0.58
Compound (SMILES): Cc1sc2ncnc(Nc3ccccc3)c2c1C
InChIKey: HHTWYVDUCLRROQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 255.35, ALogP 4.05, HBA 4, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(Cl)cn1
InChIKey: LTVWSMZJEOGPIG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.82, ALogP 4.9, HBA 2, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): Nc1ccc(-c2ccc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)cc2)c(S(=O)(=O)O)c1
InChIKey: DKIXYFHAZQQVHO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 565.59, ALogP 3.53, HBA 9, HBD 5, PSA 206.95, QED 0.15
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3ccc(F)cc3s2)cc1S(=O)(=O)N1CCOCC1
InChIKey: ZBRBRHJUSPFFFB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 465.53, ALogP 2.65, HBA 7, HBD 1, PSA 97.83, QED 0.6
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COc4c(C)ccc(C)c4C)cc3)sc2c1
InChIKey: VHJBDPVNOGTTQB-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 416.55, ALogP 6.21, HBA 4, HBD 1, PSA 51.22, QED 0.42
Compound (SMILES): COc1ccc(C2CC(c3c(O)nc4ccc(Cl)cc4c3-c3ccccc3)=NN2C(=O)CCC(=O)O)cc1
InChIKey: UBBXFCINAAELSD-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 529.98, ALogP 5.81, HBA 6, HBD 2, PSA 112.32, QED 0.31
Compound (SMILES): COC(=O)CSc1nccc(-c2cccs2)n1
InChIKey: OFQWZTWHBUSMAR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 266.35, ALogP 2.47, HBA 6, HBD 0, PSA 52.08, QED 0.48
Compound (SMILES): Br.CCN(CC)c1ccc(Nc2nc(-c3sc(N)nc3C)cs2)cc1
InChIKey: QQEFCWKRRFWIEU-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 359.52, ALogP 4.75, HBA 7, HBD 2, PSA 67.07, QED 0.66
Compound (SMILES): CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(OC)cc3)CC2)cc1
InChIKey: IAAWTWUUOSUBEX-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 426.52, ALogP 2.29, HBA 6, HBD 2, PSA 83.14, QED 0.64
Compound (SMILES): Cc1cc(C(=O)O)c(CCCN)s1.Cl
InChIKey: FLZYXLRZLIANCL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 199.27, ALogP 1.65, HBA 3, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): Cc1nnc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)s1
InChIKey: HINBYMHJOFSGSY-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.43, ALogP 1.26, HBA 7, HBD 1, PSA 101.49, QED 0.85
Compound (SMILES): COc1ccc(/C=C/C=C2\NC(=S)NC2=O)cc1
InChIKey: YICHONBJSXGNDV-ICKRUQPGSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 260.32, ALogP 1.6, HBA 3, HBD 2, PSA 50.36, QED 0.64
Compound (SMILES): O=C(OCc1nc2ccccc2s1)c1cccs1
InChIKey: RSQVWMYGKZSWDB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 275.35, ALogP 3.71, HBA 5, HBD 0, PSA 39.19, QED 0.68
Compound (SMILES): CCCOc1ccc2c3c(c(=O)oc2c1OCCC)CCCC3
InChIKey: ZSKJMWDJZZEFGO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.4, ALogP 4.25, HBA 4, HBD 0, PSA 48.67, QED 0.75
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)COc1ccccc1[N+](=O)[O-]
InChIKey: MTZRTRATZCKSMF-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 350.76, ALogP 3.58, HBA 5, HBD 1, PSA 90.7, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(c2nc(-c3ccccc3)c3cc(C)ccc3n2)CC1
InChIKey: VZBSZKGPCXKGSM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.46, ALogP 3.88, HBA 5, HBD 0, PSA 58.56, QED 0.69