lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: RREKEANDCZYXOP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.49, ALogP 1.3, HBA 8, HBD 1, PSA 124.13, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)CN2C(=O)C(C)Oc3ccccc32)cc1
InChIKey: MMYCUCNZEYAJPJ-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 295.34, ALogP 2.99, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): COc1ccc(OC)c(CNS(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)c1
InChIKey: PSAJUFQJAIKSBO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497.53, ALogP 2.38, HBA 8, HBD 1, PSA 124.13, QED 0.45
Compound (SMILES): CN(CC(O)COCc1cccs1)C1CCCCC1
InChIKey: OEOHZDIFLMOPMO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.44, ALogP 2.89, HBA 4, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): Cc1ccc(CSc2nnc3c(n2)OC2(Nc4ccccc4-3)C(=O)Nc3ccc(F)cc32)cc1
InChIKey: AYJSQQUDSTUTJG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.52, ALogP 4.89, HBA 7, HBD 2, PSA 89.03, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)CN(C)S(=O)(=O)c2cccc(Cl)c2)no1
InChIKey: CCOUHNOYWFSMJH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.79, ALogP 1.9, HBA 5, HBD 1, PSA 92.51, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)COc2ccccc2C(=O)NCCN(C)C)cc1
InChIKey: FZIYKFPASKQQPB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.44, ALogP 2.3, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CCN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: FAXKKPXKTXKZNH-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 339.28, ALogP 1.84, HBA 4, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): O=C(CCn1c(=O)c2ccccc2n(CC(=O)N2CCN(c3ccccc3)CC2)c1=O)NCc1ccco1
InChIKey: FQEQFUDJBMEQEX-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 515.57, ALogP 1.81, HBA 8, HBD 1, PSA 109.79, QED 0.38
Compound (SMILES): CCOc1ccc(OC(=O)c2cccnc2)cc1
InChIKey: UNKOUYYTTDZJDJ-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 243.26, ALogP 2.7, HBA 4, HBD 0, PSA 48.42, QED 0.61
Compound (SMILES): Cc1nc2ccc(NC(=O)C3COc4ccccc4O3)cc2s1
InChIKey: DFCWYKDKUUGVCF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 326.38, ALogP 3.38, HBA 5, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CCNc1nc(NC(C)C)nc(N2CC(=O)N(CC(=O)OCC)C2=N)n1
InChIKey: RXJBDCROEWPULL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.41, ALogP 0.27, HBA 9, HBD 3, PSA 136.43, QED 0.56
Compound (SMILES): COCCn1c(-c2ccc(Br)cc2)nc2oc3cc(OC)ccc3c(=O)c2c1=O
InChIKey: QJJMSVBCOTVMIB-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 457.28, ALogP 3.59, HBA 7, HBD 0, PSA 83.56, QED 0.43
Compound (SMILES): O=C(Nc1nsc(-c2ccccc2)n1)c1cccs1
InChIKey: DUCAOMWMESCFAG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 287.37, ALogP 3.52, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2[nH]cnc2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: CBIPPNBYZOCBGY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.48, ALogP 2.36, HBA 6, HBD 2, PSA 116.86, QED 0.77
Compound (SMILES): CC(CN1CCN(C)CC1)OC(=O)c1ccc(Cl)cc1Cl.Cl
InChIKey: VUPQCIRVIYKVDB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 331.24, ALogP 2.79, HBA 4, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)NNc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: LAXIFUAMADDSFI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 429.48, ALogP 1.31, HBA 9, HBD 3, PSA 113.11, QED 0.59
Compound (SMILES): CCOC(=O)c1csc(NC(=O)C2CCCCC2)n1
InChIKey: MHAZDPJFYQUZDV-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 282.37, ALogP 2.84, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): CC(C)[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)O
InChIKey: OWUMZXHQKNVKHE-NSHDSACASA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 268.29, ALogP 1.73, HBA 2, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): COc1ccccc1/C=C/c1nc(S(=O)(=O)c2ccccc2)c(N(C)C)o1
InChIKey: ZGKYDCGFJSAGJO-BUHFOSPRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.46, ALogP 3.75, HBA 6, HBD 0, PSA 72.64, QED 0.64
Compound (SMILES): CC1(c2ccccc2)NC(=O)N(NC(=O)CSc2n[nH]c(N)n2)C1=O
InChIKey: LIAKGSPABLTQSL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 361.39, ALogP -0.02, HBA 7, HBD 4, PSA 146.1, QED 0.43
Compound (SMILES): Cc1ccc2oc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc(=O)c2c1
InChIKey: CBURNCSSPRURPE-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 372.4, ALogP 1.68, HBA 5, HBD 2, PSA 119.47, QED 0.72
Compound (SMILES): CC(C)CC(NC(N)=O)C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIKey: UQFNGZGWIWMLJI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.42, ALogP 2.57, HBA 5, HBD 3, PSA 110.52, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NO1
InChIKey: DDQFIQNXNOHKJN-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 484.32, ALogP 5.55, HBA 3, HBD 1, PSA 50.69, QED 0.58
Compound (SMILES): CC(C)Cn1c(N2CCN(C(=O)/C=C/c3ccccc3)CC2)nc2ccccc21
InChIKey: QBHTUAJZNQZEGR-OUKQBFOZSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 388.51, ALogP 4.05, HBA 4, HBD 0, PSA 41.37, QED 0.62
Compound (SMILES): O=C(NC1CCCCC1)C(=S)N1CCOCC1
InChIKey: NJSNBZHYYZEIQC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 256.37, ALogP 1.09, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): CCCCOc1nc2ccccc2nc1C(C#N)C(=O)NC1CCCCC1
InChIKey: MGOBKWAROVUNBE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 366.47, ALogP 3.86, HBA 5, HBD 1, PSA 87.9, QED 0.75
Compound (SMILES): Cc1ccc(NC(S)=Nc2ccc3[nH]c(O)nc3c2)cc1
InChIKey: QABYXTFYJGTTIG-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 298.37, ALogP 3.61, HBA 3, HBD 4, PSA 73.3, QED 0.33
Compound (SMILES): Cc1nn(C)cc1CN(C)Cc1ccc(OCC(O)CN2CCCCC2)cc1
InChIKey: XALRFSKCLBLDEK-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 386.54, ALogP 2.59, HBA 6, HBD 1, PSA 53.76, QED 0.72
Compound (SMILES): CN(Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1)CC1COCCO1
InChIKey: DVCYBAUZNHWPRH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.49, ALogP 3.73, HBA 6, HBD 0, PSA 48.75, QED 0.61
Compound (SMILES): O=C(Cc1cccs1)Nc1nc2c(ccc3ccccc32)s1
InChIKey: GUAHYFKDIIHKAG-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 324.43, ALogP 4.69, HBA 4, HBD 1, PSA 41.99, QED 0.59
Compound (SMILES): CS(=O)(=O)N(Cc1ccc(F)cc1)Cc1nc(O)c2ccccc2n1
InChIKey: PGPVNSCEEOGOMS-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 361.4, ALogP 2.44, HBA 5, HBD 1, PSA 83.39, QED 0.75
Compound (SMILES): COc1cc(C2=NOC(C(=O)NCc3ccco3)C2)cc(OC)c1OC
InChIKey: OJEZUFXBDFIWGG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.37, ALogP 2.11, HBA 7, HBD 1, PSA 91.52, QED 0.81
Compound (SMILES): Cc1ccc(C2(C)NC(=O)N(Cc3c(C)noc3C)C2=O)cc1
InChIKey: KBLSZQCIVVPEKQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.36, ALogP 2.57, HBA 4, HBD 1, PSA 75.44, QED 0.88
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1cc([N+](=O)[O-])ccc1O
InChIKey: RNNZFHRPUOSPBW-NVNXTCNLSA-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 399.38, ALogP 2.98, HBA 7, HBD 2, PSA 129.85, QED 0.34
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cnn(Cc4ccccc4C)c3)no2)cc1OC
InChIKey: DXCMUDWXIWURQG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.45, ALogP 4.16, HBA 7, HBD 1, PSA 91.41, QED 0.48
Compound (SMILES): Cc1nn(CC2CC2)c(=O)n1-c1ccccc1F
InChIKey: NEZBLRCFLZUKNV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 247.27, ALogP 1.89, HBA 4, HBD 0, PSA 39.82, QED 0.83
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)ccc21
InChIKey: IHXVXZCQKWPPBJ-XNTDXEJSSA-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 416.46, ALogP 0.77, HBA 8, HBD 0, PSA 93.85, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)NCCc2ccc(Cl)cc2)c1
InChIKey: SEXLGZNTQKANDH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 304.78, ALogP 3.71, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3nc4ccccc4o3)sc2c1
InChIKey: UGKVGPVAQNLJBK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.44, ALogP 4.48, HBA 6, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1c(O)nc2ccccc2c1O
InChIKey: YKKFQSZQLFCFDP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.28, ALogP 3.92, HBA 4, HBD 3, PSA 82.45, QED 0.66
Compound (SMILES): COc1ccccc1C1C=C(c2ccc(Br)cc2)Nc2nc(NS(C)(=O)=O)nn21
InChIKey: ZMDSQFYXDMVTHZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.36, ALogP 3.48, HBA 7, HBD 2, PSA 98.14, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c2cccc(Br)c2)o1
InChIKey: LTBWQGPISGZOQU-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 35576 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.27, ALogP 4.72, HBA 5, HBD 1, PSA 83.89, QED 0.58
Compound (SMILES): Cc1nnc(SC(C)C(=O)Nc2nccs2)s1
InChIKey: OAVFKAHCLBNXSU-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 286.41, ALogP 2.42, HBA 7, HBD 1, PSA 67.77, QED 0.87
Compound (SMILES): CC1=CC(=C2N=C(c3ccccc3)OC2=O)C=C(C)O1
InChIKey: DOCUFZCCVXXBFX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.28, ALogP 3.08, HBA 4, HBD 0, PSA 47.89, QED 0.58
Compound (SMILES): CCOC(=O)c1cn2nc(Oc3ccc(C)cc3)ccc2n1
InChIKey: AWQDWTSHTRFSCS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.31, ALogP 3.01, HBA 6, HBD 0, PSA 65.72, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/C=C\c2ccccc2)C(=O)NCc2ccco2)cc1
InChIKey: VZVSMDNIXJOMNE-ZAOLTVOBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.45, ALogP 4.23, HBA 3, HBD 2, PSA 71.34, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCC(C)CC3)c3ccccc3n2)cc1
InChIKey: VACWAGUGGDBUFL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.46, ALogP 5.08, HBA 2, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)cc1
InChIKey: PGPJEEIVJCYMFI-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 420.46, ALogP 2.47, HBA 5, HBD 2, PSA 115.56, QED 0.7
Compound (SMILES): O=C(COc1ccccc1)NC(=S)N1CCc2ccccc21
InChIKey: LWJFMESFTFRMBE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.39, ALogP 2.53, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): c1csc(-c2nnc(N3CCOCC3)c3ccccc23)c1
InChIKey: MTADHGYQNJQLOM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.38, ALogP 3.19, HBA 5, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): Cc1sc2nc(SCC(=O)NCc3ccco3)n(CCc3ccccc3)c(=O)c2c1C
InChIKey: VGPBMWWSQZRDQR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.59, ALogP 4.32, HBA 7, HBD 1, PSA 77.13, QED 0.32
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)N(C)C)n(C)c3nc12
InChIKey: XWOWIEZKHDMQNX-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 284.32, ALogP 1.2, HBA 5, HBD 0, PSA 59.61, QED 0.67
Compound (SMILES): CCS(=O)(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIKey: CZOYMJXSBGSWQN-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 382.87, ALogP 1.36, HBA 6, HBD 0, PSA 75.51, QED 0.8
Compound (SMILES): O=C(NCc1nnc2c3ccccc3c(-c3ccccc3)nn12)c1ccc(Cl)cc1
InChIKey: AGOMNVPFWJLPBP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.87, ALogP 4.53, HBA 5, HBD 1, PSA 72.18, QED 0.47
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)Nc3cccc4cccnc34)n2)o1
InChIKey: IXVBBXYOSPEESJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.34, ALogP 2.43, HBA 7, HBD 1, PSA 98.73, QED 0.62
Compound (SMILES): C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2scc(-c3ccccc3)c2c1=O
InChIKey: HFEOCFXAZJELQI-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 543.67, ALogP 4.84, HBA 9, HBD 1, PSA 90.92, QED 0.17
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC(=O)OC)c(OC)c1
InChIKey: ZHNSXASOGCLMFI-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 378.38, ALogP 1.44, HBA 7, HBD 2, PSA 112.19, QED 0.69
Compound (SMILES): COc1ccc(NC(S)=NNC(=O)CCn2cc([N+](=O)[O-])cn2)cc1
InChIKey: CBUBGHGBSAALOV-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 364.39, ALogP 1.62, HBA 7, HBD 3, PSA 123.68, QED 0.23
Compound (SMILES): CC(Oc1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1ccc(C(N)=O)cc1
InChIKey: DCLCTUKJTBRDJZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.76, ALogP 2.75, HBA 5, HBD 2, PSA 124.56, QED 0.6
Compound (SMILES): COCCCNc1nc2c(-c3cccc(C)c3)nnn2c2ccccc12
InChIKey: USRFQULTKPLWCB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.42, ALogP 3.7, HBA 6, HBD 1, PSA 64.34, QED 0.54
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIKey: HVGZXMKHPDYZBL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 453.59, ALogP 4.42, HBA 5, HBD 1, PSA 79.37, QED 0.63
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)c1nc[nH]n1
InChIKey: GYEIEJZMOVUCTH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 228.28, ALogP 0.17, HBA 4, HBD 1, PSA 78.95, QED 0.7
Compound (SMILES): CCN1CCN(C(=O)CCc2nnc3ccc(N4CCN(c5cccc(OC)c5)CC4)nn23)CC1
InChIKey: JRRFMCTXZJCFRL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.6, ALogP 1.56, HBA 9, HBD 0, PSA 82.34, QED 0.51
Compound (SMILES): CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: ZODUISOKTTXHTP-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 394.4, ALogP 3.07, HBA 6, HBD 1, PSA 85.36, QED 0.76
Compound (SMILES): O=C1CCCCCN1CP(=O)(O)CCc1ccccc1
InChIKey: FVOPXJIMRMKOAM-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 295.32, ALogP 2.86, HBA 2, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)CCCc2nc3ccccc3s2)c(=O)n(C)c1=O
InChIKey: IMZIKYGDXXLWOT-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.46, ALogP 1.02, HBA 10, HBD 1, PSA 126.28, QED 0.45
Compound (SMILES): O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccco1
InChIKey: ZCCQIKZYJDXCIW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.29, ALogP 3.74, HBA 5, HBD 1, PSA 81.16, QED 0.62
Compound (SMILES): CC(C)OC(=O)C(CC(=O)O)NCc1ccccc1
InChIKey: BCLFXBCDYUFQFS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 265.31, ALogP 1.57, HBA 4, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): Cc1cc(OCC(=O)NNC(=O)CCc2ccccc2)ccc1Br
InChIKey: WYRNAPOXYUFTFF-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 391.27, ALogP 2.92, HBA 3, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)NCc2ccco2)cc1
InChIKey: ATKFOBBTPVMERG-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 287.36, ALogP 3.27, HBA 3, HBD 1, PSA 51.47, QED 0.92
Compound (SMILES): Cl.O=C(c1ccc(F)cc1)C(CCCCCC(CN1CCOCC1)C(=O)c1ccc(F)cc1)CN1CCOCC1
InChIKey: SDYXFXZXVFHNOO-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 542.67, ALogP 4.88, HBA 6, HBD 0, PSA 59.08, QED 0.25
Compound (SMILES): C/C(NCCO)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: ISXBNJRHMHRDMA-PKNBQFBNSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 295.34, ALogP 0.25, HBA 5, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): O=C(C1CC1)N(CCc1ccccc1)Cc1nc(O)c2ccccc2n1
InChIKey: HUZQYLRHKJKTLB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.42, ALogP 3.32, HBA 4, HBD 1, PSA 66.32, QED 0.74
Compound (SMILES): CCOc1ccccc1CNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIKey: XEDGHWWQKVOXCX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.41, ALogP 2.01, HBA 6, HBD 1, PSA 90.54, QED 0.72
Compound (SMILES): O=C(Nc1nccs1)c1ccc(-c2ccc(F)c(Cl)c2)o1
InChIKey: BHVSGSVKJPBFEW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.75, ALogP 4.45, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(O)CN2CCN(CCO)CC2)c1.Cl
InChIKey: WAKKVONBQMWFMZ-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 336.48, ALogP 1.47, HBA 5, HBD 2, PSA 56.17, QED 0.75
Compound (SMILES): O=C(NC(=S)Nc1ccccc1O)c1ccccc1Cl
InChIKey: UBHWERFNYHOEMJ-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 306.77, ALogP 3.17, HBA 3, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): CCOCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: NRWLZCHMKPJWTO-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 441.89, ALogP 3.21, HBA 6, HBD 2, PSA 127.64, QED 0.33
Compound (SMILES): CCC1=NN(C(=O)C(=O)NCCc2ccccc2)C(O)(C(F)(F)F)C1
InChIKey: OSPUDCFSUAVQAR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 357.33, ALogP 1.59, HBA 4, HBD 2, PSA 82, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)c(OC)c1
InChIKey: MFNGQGUIVNUSNV-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP1: fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (PP5 inhibitors in singlate), 2235 (PP1 inhibitors in singlate)]
Measurement: IC50 = 4791 nM (pChEMBL 5.320000171661377)
Descriptors: MW 321.33, ALogP 1.52, HBA 5, HBD 2, PSA 94.09, QED 0.85
Compound (SMILES): NNC(=O)c1ccc(Cn2cc(Br)cn2)cc1
InChIKey: LZDNALYTONEHTF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.14, ALogP 1.3, HBA 4, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): CC(C)CCNC(=O)C(c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21
InChIKey: BGNGDYVINBVQHK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 465.58, ALogP 4.02, HBA 7, HBD 1, PSA 93.26, QED 0.38
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2[nH]c(SCC(=O)Nc3sccc3C#N)nc2c1
InChIKey: GMICJYWRBUKYCK-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 449.58, ALogP 3.31, HBA 7, HBD 3, PSA 127.74, QED 0.34
Compound (SMILES): CCc1c(O)cc(-c2cccnc2)n(-c2ccccc2)c1=O
InChIKey: ZICCATFUQUTYCA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 292.34, ALogP 3.17, HBA 4, HBD 1, PSA 55.12, QED 0.81
Compound (SMILES): Nc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc(O)c1NC(=O)c1ccc(Br)cc1
InChIKey: GVXFGRCMDKZGAZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 519.34, ALogP 3.42, HBA 9, HBD 4, PSA 173.37, QED 0.16
Compound (SMILES): OC(COc1ccc2cc(Br)ccc2c1)CN1CCCC1
InChIKey: HGIDBTSZCANCBC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.26, ALogP 3.44, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): Cc1nc([N+](=O)[O-])c(C(=O)OCc2ccccc2F)n1C
InChIKey: AILIQKQFXWIMJG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.25, ALogP 2.13, HBA 6, HBD 0, PSA 87.26, QED 0.49
Compound (SMILES): Cc1nc2ccccc2nc1OCc1cccc(Cl)c1
InChIKey: LPUUHMIWHPZXGE-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 284.75, ALogP 4.17, HBA 3, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): CN1CCN(C(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)CC1
InChIKey: ZEGIJHAYNYJTLA-QINSGFPZSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 409.96, ALogP 2.71, HBA 5, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cccnc1Cl
InChIKey: ZDCHXSBXODOTQN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 453.9, ALogP 1.86, HBA 7, HBD 1, PSA 114.9, QED 0.52
Compound (SMILES): CC(C)[C@@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1.Cl
InChIKey: XDNIBWAYBNKZPG-PJVLVBBPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 403.52, ALogP 1.7, HBA 4, HBD 4, PSA 121.52, QED 0.5
Compound (SMILES): O=C(CSc1nc(-c2ccc(F)cc2)c[nH]1)Nc1cccc(O)c1
InChIKey: JMYFSGRTTYYHEK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 343.38, ALogP 3.65, HBA 4, HBD 3, PSA 78.01, QED 0.62
Compound (SMILES): COc1ccc(-c2noc(CN(Cc3nccn3C)C(C)C)n2)cc1
InChIKey: ULMXTISZVLUNPT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 341.42, ALogP 2.89, HBA 7, HBD 0, PSA 69.21, QED 0.66
Compound (SMILES): CCC(C)NC(=O)CSc1nc2nnc(C)c-2c(N)n1-c1ccc(OC)cc1
InChIKey: GQAMUJDYCYMDEK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.51, ALogP 2.67, HBA 8, HBD 2, PSA 107.95, QED 0.46
Compound (SMILES): CCN(Cc1ccncc1)Cc1c(O)ccc2cc(Br)ccc12
InChIKey: XBBOZKIAAHNROQ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.28, ALogP 4.73, HBA 3, HBD 1, PSA 36.36, QED 0.7