lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)Cc2nc3ccccc3[nH]2)cc1
InChIKey: MHSHRSIFDLFYHI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.32, ALogP 2.75, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3cccnc3)SC2=S)cc1
InChIKey: LGGKZZRJPQUSDS-ZROIWOOFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.42, ALogP 3.8, HBA 4, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): Cc1nnc(SCC(=O)Nc2nsc(-c3ccc(C(C)(C)C)cc3)n2)s1
InChIKey: WJGRHTNRJDYYMY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.57, ALogP 4.39, HBA 8, HBD 1, PSA 80.66, QED 0.63
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc21
InChIKey: ZOXRFIMIHJAGEO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.34, ALogP 3.49, HBA 4, HBD 1, PSA 67.75, QED 0.77
Compound (SMILES): COc1cc(NC(=O)CSc2nc(C)cs2)cc(OC)c1
InChIKey: OGCCFUJKYJQRMD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 324.43, ALogP 3.2, HBA 6, HBD 1, PSA 60.45, QED 0.83
Compound (SMILES): Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1
InChIKey: CVEWHOBPQRANRF-HMMYKYKNSA-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 413.55, ALogP 5.89, HBA 4, HBD 0, PSA 45.56, QED 0.54
Compound (SMILES): CCc1ccc(NC(=O)C2SC(Nc3ccccc3)=C(C(=O)NCCN3CCOCC3)C2=N)cc1
InChIKey: ACTRWJRVFKXQMR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 493.63, ALogP 3.09, HBA 7, HBD 4, PSA 106.55, QED 0.43
Compound (SMILES): Cc1nc2sc(C(=O)Nc3ccc(F)cc3)c(N)c2c(-c2ccc(Br)cc2)c1C(=O)Nc1ccc(Cl)cc1
InChIKey: IZPPPUTWZQICMC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 609.91, ALogP 7.91, HBA 5, HBD 3, PSA 97.11, QED 0.19
Compound (SMILES): Cc1nc(SCC(=O)N2CCOCC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: VLBUSVPJVTYFJB-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Fluorescence Polarization Assays: In another embodiment, Fluorescence Polarization ("FP") based assays may be used to detect and monitor ligand binding. Fluorescence polarization is a versatile laboratory technique for measuring equilibrium binding, nucleic acid hybridization, and enzymatic activity. Fluorescence polarization assays are homogeneous in that they do not require a separation step such as centrifugation, filtration, chromatography, precipitation, or electrophoresis. These assays are done in real time, directly in solution and do not require an immobilized phase. Polarization values can be measured repeatedly and after the addition of reagents since measuring the polarization is rapid and does not destroy the sample. Generally, this technique can be used to measure polarization values of fluorophores from low picomolar to micromolar levels.
Measurement: IC50 = 1006 nM (pChEMBL 6)
Descriptors: MW 365.42, ALogP -0.71, HBA 9, HBD 0, PSA 99.32, QED 0.52
Compound (SMILES): N#CC(c1ccccc1)N(CCCCl)C(=O)c1ccccc1
InChIKey: OWGOTKSIUUJGAS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 312.8, ALogP 4.02, HBA 2, HBD 0, PSA 44.1, QED 0.76
Compound (SMILES): Cc1ccc(C)c(NC(=O)Nc2csc3c2CCCC3)c1
InChIKey: BZTSDHPWKQEGPR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.43, ALogP 4.89, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CCCCN(C(=O)c1cc2c(s1)CCC2)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIKey: NFXXHBVZNDFREG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.51, ALogP 2.53, HBA 6, HBD 2, PSA 101.19, QED 0.76
Compound (SMILES): CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cc(OC)ccc3OC)C2C1
InChIKey: CRPJFFCFQDTCKF-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 403.49, ALogP 2.84, HBA 7, HBD 1, PSA 119.09, QED 0.8
Compound (SMILES): COc1ccc(OC(=O)Nc2ccccc2)cc1
InChIKey: OKZNBJVONJHCEP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 243.26, ALogP 3.31, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N(CCCN1CCOCC1)Cc1cccs1
InChIKey: DDKSAIUWPFTCBG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.39, ALogP 4.81, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): Cc1ccc(C)c(N2CCN(Cc3nnnn3C3CCCCC3)CC2)c1.Cl
InChIKey: AJZKEPPIOLMNEJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.5, ALogP 3.12, HBA 6, HBD 0, PSA 50.08, QED 0.84
Compound (SMILES): CCOc1cc2[nH]c(=O)n(CCCCCC(=O)NCc3ccco3)c(=O)c2cc1OCC
InChIKey: UQNMUPPZBDJRJH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.5, ALogP 2.96, HBA 7, HBD 2, PSA 115.56, QED 0.42
Compound (SMILES): COc1ccccc1OCC(=O)Nc1cc(-c2ccc(C)cc2)no1
InChIKey: AZCHGPNUOXCLRO-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 338.36, ALogP 3.68, HBA 5, HBD 1, PSA 73.59, QED 0.74
Compound (SMILES): C=CCc1cccc2cc(C(=O)NCCc3c(C)[nH]c4c(C)cccc34)c(=O)oc12
InChIKey: OPGUXYODAYJNEJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.48, ALogP 4.59, HBA 3, HBD 2, PSA 75.1, QED 0.37
Compound (SMILES): COc1ccc(OCC(=O)Nc2cccc(-c3nc4ccccc4s3)c2C)cc1
InChIKey: UVIUKBSYSIPPDH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.49, ALogP 5.3, HBA 5, HBD 1, PSA 60.45, QED 0.47
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1
InChIKey: HSIQQUGHKMADQR-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 442.45, ALogP 2.49, HBA 8, HBD 1, PSA 123.86, QED 0.62
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2)S(=O)(=O)c2c(C)nc(O)nc2O)cc1
InChIKey: FGGBLHGCVUJWER-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 488.52, ALogP 2.44, HBA 9, HBD 3, PSA 151.18, QED 0.41
Compound (SMILES): Cc1ccc(SCc2ccc(C(=O)Nc3nccs3)o2)cc1
InChIKey: CDOMQXYSPINNJJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 330.43, ALogP 4.59, HBA 5, HBD 1, PSA 55.13, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CC(C(=O)Nc1cccc(C)c1C)CO2
InChIKey: MBUYTRPHXGDREY-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 311.38, ALogP 3.5, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): CS(=O)(=O)O.c1ccc2c(c1)CCc1c(-c3ccncc3)n[nH]c1-2
InChIKey: SGKSWXAABLWFHI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 247.3, ALogP 3.24, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): COC(=O)CCNC(=O)N1CCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)CC1
InChIKey: WAECFFGLMDLZOF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.5, ALogP 1.83, HBA 8, HBD 1, PSA 105.48, QED 0.61
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: LGCFNJFQGBYIKL-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 308.39, ALogP 3.77, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)C1CCCO1
InChIKey: OANXXTMLJZRREF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.29, ALogP 2.29, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc([C@H]2CC(=O)C=C(c3cc(C)ccc3F)C2)cc1
InChIKey: WVLZUCRQANXVJQ-OAHLLOKOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.37, ALogP 4.67, HBA 2, HBD 0, PSA 26.3, QED 0.82
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)NNC(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: GRWXKJSMWPOIGE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 449.38, ALogP 2.89, HBA 4, HBD 2, PSA 64.68, QED 0.64
Compound (SMILES): Cc1ccc(-c2csc3ncnc(SCc4ccc(C(=O)O)cc4)c23)cc1
InChIKey: UUBCUYADTFBTPN-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 392.51, ALogP 5.66, HBA 5, HBD 1, PSA 63.08, QED 0.35
Compound (SMILES): CC1CCN(S(=O)(=O)c2cn(CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cn2)CC1
InChIKey: WADQXFSVGXCENH-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 499.56, ALogP 2.67, HBA 6, HBD 0, PSA 78.75, QED 0.63
Compound (SMILES): NC(=O)c1ccc2c(c1)OCCO2
InChIKey: HZHZDULNPYDZAQ-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 179.17, ALogP 0.56, HBA 3, HBD 1, PSA 61.55, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(-c3cccnc3)n2)cc1
InChIKey: IVRQJGYCUAAJOD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.37, ALogP 3.83, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCCCN1C(=O)/C(=C\c2ccco2)C(=O)N(CCc2ccccc2)C1=O
InChIKey: RMKGLERGVUKAJF-OBGWFSINSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.42, ALogP 3.5, HBA 4, HBD 0, PSA 70.83, QED 0.56
Compound (SMILES): O=C(O)c1ccccc1O.Oc1cccc2cccnc12
InChIKey: GOEKBPHGLUYFOX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 145.16, ALogP 1.94, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): O=C1OC(c2ccco2)=N/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: ZNSQBTBEQOALTN-UVTDQMKNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.29, ALogP 4.9, HBA 5, HBD 0, PSA 64.94, QED 0.48
Compound (SMILES): CCOc1cc(C=O)ccc1OCC(=O)NC(C)(C)C
InChIKey: PGFWTMWNBFEEDK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.34, ALogP 2.19, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): OCC1OC(n2nc3ccccc3n2)C(O)C(O)C1O
InChIKey: ZVXPPRPCRWUYHG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.27, ALogP -1.6, HBA 8, HBD 4, PSA 120.86, QED 0.52
Compound (SMILES): CCOC(=O)c1cccc(Nc2cc(C)nc(C)n2)c1
InChIKey: VBIBVAUJEULAIF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.32, ALogP 3.01, HBA 5, HBD 1, PSA 64.11, QED 0.87
Compound (SMILES): CC(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(C)=O)c(=O)c3cc2c1=O
InChIKey: OPAJQKMVBUYCES-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.33, ALogP -0.96, HBA 10, HBD 0, PSA 130.74, QED 0.49
Compound (SMILES): COCCn1nnnc1C(c1ccc2ncccc2c1)N1CCc2ccccc21
InChIKey: TVVJNMVNBSSYOP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 386.46, ALogP 3.02, HBA 7, HBD 0, PSA 68.96, QED 0.51
Compound (SMILES): Cc1ccc(SCc2nc3ccccc3n2CC(=O)Nc2c(C)cccc2C)cc1
InChIKey: UXVDFSNUMMFECO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.56, ALogP 5.89, HBA 4, HBD 1, PSA 46.92, QED 0.4
Compound (SMILES): CCC(=O)N1c2ccccc2CC1C(=O)NCc1ccc(OC(C)C)cc1
InChIKey: HRBFCLPRMKAWFN-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 366.46, ALogP 3.46, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): COc1cc(Nc2nc3c(S(=O)(=O)c4cccc(Cl)c4)nnn3c3ccsc23)cc(OC)c1
InChIKey: HLOWFYXBBZFQIN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 501.98, ALogP 4.59, HBA 10, HBD 1, PSA 107.71, QED 0.36
Compound (SMILES): Clc1ccc(OCCCN2CCCCC2)c(Br)c1.O=C(O)C(=O)O
InChIKey: HGQOJRUQPHHOLM-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 332.67, ALogP 4.36, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): Cc1c(C(N)=O)sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c12
InChIKey: PKCMNKVXCPIOQQ-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 348.43, ALogP 1.12, HBA 6, HBD 1, PSA 98.29, QED 0.9
Compound (SMILES): CC1=CC(C)(C)N(C(=O)CSc2nnc(N)s2)c2c(C)cc(C)cc21
InChIKey: NIVBOQBXRHVRMT-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 374.54, ALogP 4.06, HBA 6, HBD 1, PSA 72.11, QED 0.82
Compound (SMILES): N#C/C(=C/Nc1ccccc1)c1ccsc1
InChIKey: ILFIYBBQXVIHCB-XFXZXTDPSA-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 226.3, ALogP 3.72, HBA 3, HBD 1, PSA 35.82, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc3c(c2)OCO3)cc1C
InChIKey: RSGCFQCWHLVERB-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 462.53, ALogP 4.39, HBA 7, HBD 2, PSA 102.44, QED 0.44
Compound (SMILES): CCCCNC(=O)CSc1nc2ccccc2n1S(=O)(=O)c1ccc(Br)cc1
InChIKey: RKMXDJURSWXVLG-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 482.43, ALogP 4.04, HBA 6, HBD 1, PSA 81.06, QED 0.39
Compound (SMILES): COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccsc1
InChIKey: ILNVYBKYGIPXER-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 321.4, ALogP 2.67, HBA 6, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CCCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: CXQCGFPKMNQWJW-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 444.97, ALogP 2.59, HBA 7, HBD 1, PSA 79.16, QED 0.57
Compound (SMILES): Cl.O=C(NCC(c1cccs1)N1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: MOWOJHVUFVJMGH-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 506.05, ALogP 4.01, HBA 6, HBD 2, PSA 87.74, QED 0.48
Compound (SMILES): Cc1cccc(C)c1N=C(S)NCCc1ccccn1
InChIKey: SQZSFXDVTXHLQY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 285.42, ALogP 3.45, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): COc1ccc(CC(=O)NCc2ccccc2)cc1
InChIKey: AODURBKQPXZTLP-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 255.32, ALogP 2.55, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CC12CCC(c3nnc(SCC(=O)Nc4cccc5ccccc45)nc31)C2(C)C
InChIKey: CYLLYYISCWKXSS-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 404.54, ALogP 4.93, HBA 5, HBD 1, PSA 67.77, QED 0.62
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)NC4CCCCC4)CC3)cc2CC1C
InChIKey: MJVASNGZSCKQRJ-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 475.66, ALogP 3.52, HBA 4, HBD 2, PSA 95.58, QED 0.66
Compound (SMILES): CC(C)(C)C(=O)Nc1nnc(SCc2ccc(F)cc2)s1
InChIKey: HPDHCWDWHQCHDG-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 325.43, ALogP 3.95, HBA 5, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): O=C(NC1CCCC1)C(c1ccc(N2CCOCC2)cc1)N(Cc1ccco1)C(=O)c1ccco1
InChIKey: YDJKFCYRPHBNGM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 477.56, ALogP 4.15, HBA 6, HBD 1, PSA 88.16, QED 0.52
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C
InChIKey: WBDNSVSICRZPCT-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 411.46, ALogP 3.25, HBA 6, HBD 3, PSA 110.15, QED 0.56
Compound (SMILES): Cc1cccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)c1
InChIKey: GBDBWKHSUKDPNM-BQYQJAHWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 471.62, ALogP 4.12, HBA 5, HBD 0, PSA 83.72, QED 0.65
Compound (SMILES): Cn1cc(CN(CCO)Cc2cccs2)c(-c2cccc(Cl)c2)n1
InChIKey: UQHLCJBGNFXAFS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.9, ALogP 3.8, HBA 5, HBD 1, PSA 41.29, QED 0.7
Compound (SMILES): NCCC[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: XMBISJDGWXTQTP-VHCNCETKSA-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 902.11, ALogP 1.75, HBA 10, HBD 11, PSA 299.96, QED 0.06
Compound (SMILES): Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccc(Cl)cc1)c(=O)n2Cc1ccccc1F
InChIKey: CNDVTYWNLUDGHS-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 471.94, ALogP 4.06, HBA 6, HBD 0, PSA 64.31, QED 0.45
Compound (SMILES): COc1ccc2cc(C3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1
InChIKey: SVGTYTLYXIVZCK-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 467.93, ALogP 5.03, HBA 6, HBD 0, PSA 85, QED 0.38
Compound (SMILES): Cc1nc(C)c(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3C)C2)s1
InChIKey: BSTMPLKOASFYRF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.91, ALogP 4.46, HBA 4, HBD 0, PSA 50.27, QED 0.74
Compound (SMILES): CC(C)N1CCC2(CC1)C(C#N)=C(N)NC(S)=C2C#N
InChIKey: LOZJWTGJGPLZCJ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  47632 nM (pChEMBL 4.322000026702881)
Descriptors: MW 289.41, ALogP 1.44, HBA 6, HBD 3, PSA 88.87, QED 0.64
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(C2CCCCC2)cc1
InChIKey: HVHJVTXFWWPGHI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.38, ALogP 2.1, HBA 3, HBD 2, PSA 83.47, QED 0.87
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2)CC1
InChIKey: UQANXMPBJAAKMH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.93, ALogP 4.26, HBA 4, HBD 1, PSA 65.54, QED 0.62
Compound (SMILES): CCN(C(=O)CSc1nnnn1C)C1CCS(=O)(=O)C1
InChIKey: CDKFAJXOYDMROR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.41, ALogP -0.66, HBA 8, HBD 0, PSA 98.05, QED 0.66
Compound (SMILES): Cc1cnc(NC(=O)/C=C/c2ccc(Br)o2)s1
InChIKey: OMUODCPOVFHATD-HWKANZROSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 313.18, ALogP 3.46, HBA 4, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(C(C)C)cc2)c(=O)[nH]1
InChIKey: YBFLOQNVQILYTC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 492.02, ALogP 4.42, HBA 6, HBD 2, PSA 108.99, QED 0.37
Compound (SMILES): O=C(COc1ccc(Br)cc1)N1CCN(c2ncccn2)CC1
InChIKey: XWRIKRGGXHTYJO-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 377.24, ALogP 1.97, HBA 5, HBD 0, PSA 58.56, QED 0.82
Compound (SMILES): Fc1cccc(Cl)c1CN1CCN(c2nc3ccccc3s2)CC1
InChIKey: JNRDKMLQIYZVBV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.87, ALogP 4.41, HBA 4, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): Nc1cc(-c2ccc(Cl)cc2)nn1S(=O)(=O)c1cccc2nsnc12
InChIKey: GRRMHMWTHQMSEH-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 391.87, ALogP 3.03, HBA 8, HBD 1, PSA 103.76, QED 0.58
Compound (SMILES): COC(=O)C(NC(C)=O)(Nc1nc2ccc(S(C)(=O)=O)cc2s1)C(F)(F)F
InChIKey: HWCLMJPDYGVVLV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.41, ALogP 1.68, HBA 8, HBD 2, PSA 114.46, QED 0.55
Compound (SMILES): Cc1cccc(NC(=O)NCC(c2ccco2)N2CCCCC2)c1
InChIKey: MRJZUJQZPXPHRP-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 327.43, ALogP 3.94, HBA 3, HBD 2, PSA 57.51, QED 0.87
Compound (SMILES): O=C(CSc1ccc(-c2ccccn2)nn1)Nc1ccc(F)c(F)c1
InChIKey: YZCIOABTUYQMNV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  42624 nM (pChEMBL 4.369999885559082)
Descriptors: MW 358.37, ALogP 3.55, HBA 5, HBD 1, PSA 67.77, QED 0.71
Compound (SMILES): C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2C1=O
InChIKey: LOAQHJIVKUQAHK-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 443.44, ALogP 0.91, HBA 7, HBD 2, PSA 152.94, QED 0.37
Compound (SMILES): FC(F)(F)c1cccc(Cc2noc(CN3CCC(c4ccncc4)CC3)n2)c1
InChIKey: NKGPKGBJGOADMH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.42, ALogP 4.45, HBA 5, HBD 0, PSA 55.05, QED 0.63
Compound (SMILES): CCC1(C)CC2(CCCN(CCC(=O)c3ccccc3)C2)CCO1.Cl
InChIKey: NMQDZNJDHGCLHT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.48, ALogP 4.32, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Cc1ccc2cc(C#N)c(N3CCCN(C(=O)C4CCCO4)CC3)nc2c1
InChIKey: BUENFWFYIGLQAD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.45, ALogP 2.63, HBA 5, HBD 0, PSA 69.46, QED 0.82
Compound (SMILES): COc1ccc(OCCCn2c(=O)oc3ccccc32)cc1
InChIKey: WEZNJWCSTQIALJ-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 299.33, ALogP 3.07, HBA 5, HBD 0, PSA 53.6, QED 0.66
Compound (SMILES): COc1ccc(Cc2noc(CN3CCCN(Cc4ccc(F)cc4)CC3)n2)cc1OC
InChIKey: IAVDHDJGIFTPHY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.52, ALogP 3.52, HBA 7, HBD 0, PSA 63.86, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1OC
InChIKey: ZKMSQFNCYCQUPB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.38, ALogP 3.61, HBA 6, HBD 0, PSA 71.52, QED 0.85
Compound (SMILES): CCCCn1c(SCC(=O)Nc2cc(C)on2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: CSUVTYFZJHHADP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 423.52, ALogP 2.51, HBA 8, HBD 2, PSA 133.11, QED 0.53
Compound (SMILES): CC(C)c1ccc2c(c1)CCC1C(C)(C(N)=O)CCCC21C
InChIKey: AKKQGFKWEDCWJK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.46, ALogP 4.31, HBA 1, HBD 1, PSA 43.09, QED 0.87