lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CN1C(=O)CC(C)(C)Sc2ccccc21
InChIKey: HSFSYLTYBUDJLT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.36, ALogP 2.47, HBA 4, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CCc1nnc(N2C(=N)SCC2=O)s1
InChIKey: FHGPDUQVFWQLFK-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 228.3, ALogP 1.12, HBA 6, HBD 1, PSA 69.94, QED 0.82
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3c(C)nc4ncccn34)cs2)c1
InChIKey: KVJBIOMLVCOHKA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.43, ALogP 3.92, HBA 8, HBD 1, PSA 73.57, QED 0.58
Compound (SMILES): Cc1ccc(C)c(NC(=O)NNC(=O)c2ccc3ccccc3c2O)c1
InChIKey: PJRBLMVQWQQDLF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 349.39, ALogP 3.63, HBA 3, HBD 4, PSA 90.46, QED 0.53
Compound (SMILES): SC1=NCCN=C(S)NCCOCCN1
InChIKey: FVTYWIOJEXMGOR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 248.38, ALogP -0.23, HBA 5, HBD 4, PSA 58.01, QED 0.45
Compound (SMILES): Br.COc1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1OC
InChIKey: AUARSFSJPMIDBA-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 370.48, ALogP 3.74, HBA 7, HBD 0, PSA 62.06, QED 0.68
Compound (SMILES): O=C(O)C1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIKey: MTADAWJHMIIAAP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.25, ALogP 2.82, HBA 6, HBD 1, PSA 126.82, QED 0.64
Compound (SMILES): CCN1CCN(C(=O)COc2ccc3c(c2)C(=O)CC2(CCN(C(C)=O)CC2)O3)CC1
InChIKey: SJYQXSKDUDDADR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.52, ALogP 1.58, HBA 6, HBD 0, PSA 79.39, QED 0.72
Compound (SMILES): O=S(=O)(NCc1ccccc1F)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: LXGQIZXZJIPZMY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 414.48, ALogP 1.33, HBA 5, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): COc1cc(OC)cc(C(=O)N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)c2cccc(OC)c2)c1
InChIKey: JIJPNTHOODTIJK-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 524.57, ALogP 5.2, HBA 6, HBD 0, PSA 85.38, QED 0.28
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)N=Nc1c(O)[nH]c2ccccc12
InChIKey: RKZSGFXYNPECBB-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 351.39, ALogP 4.15, HBA 5, HBD 3, PSA 106.49, QED 0.38
Compound (SMILES): COCCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1C(C)C
InChIKey: UZUKXJCIKSLPSQ-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 353.88, ALogP 3.68, HBA 6, HBD 0, PSA 57.01, QED 0.53
Compound (SMILES): CCCCCCOc1ccc(C(CC(N)=O)C(=O)O)cc1
InChIKey: NMYZRMRBBLRBOE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.36, ALogP 2.69, HBA 3, HBD 2, PSA 89.62, QED 0.65
Compound (SMILES): CCn1c(C(=O)NC(C)c2ccc3c(c2)OCCO3)cc2sccc21
InChIKey: RCHFQHJGCPSAEK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.45, ALogP 3.98, HBA 5, HBD 1, PSA 52.49, QED 0.77
Compound (SMILES): COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cncnc21
InChIKey: LRYHATFXHAUZHM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.75, ALogP 2.15, HBA 6, HBD 0, PSA 69.9, QED 0.74
Compound (SMILES): CN(C(=O)CSc1nnc(-c2[nH]nc3ccccc23)o1)c1ccccc1
InChIKey: UFBDZZMECZOQQT-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 365.42, ALogP 3.37, HBA 6, HBD 1, PSA 87.91, QED 0.55
Compound (SMILES): Fc1cccc(F)c1-c1nc(-c2ccncc2)no1
InChIKey: NERRIEFJMGYIIT-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 259.22, ALogP 3.08, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3ccccc3n2)cc1OC
InChIKey: FWUIAOQTIZMVIB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.39, ALogP 3.22, HBA 4, HBD 1, PSA 60.45, QED 0.75
Compound (SMILES): N#CCCN(Cc1cccnc1)C(=S)NC1CC2C=CC1C2
InChIKey: AONWKZLKWQYGAS-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 312.44, ALogP 2.64, HBA 3, HBD 1, PSA 51.95, QED 0.67
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nccs1
InChIKey: VWFIMMKIBBPCGP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 1.74, HBA 6, HBD 1, PSA 88.6, QED 0.82
Compound (SMILES): CC1=NN(C(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)C(O)(C(F)(F)F)C1
InChIKey: OMPDVCAPPCFTTH-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 414.14, ALogP 1.72, HBA 7, HBD 1, PSA 113.86, QED 0.6
Compound (SMILES): COc1ccc(Oc2ncnc3sccc23)cc1
InChIKey: MNDDVBIFDWGLNJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 258.3, ALogP 3.49, HBA 5, HBD 0, PSA 44.24, QED 0.72
Compound (SMILES): N#CC1(Cc2ccccc2Cl)c2ccccc2C=CN1C(=O)c1ccccc1
InChIKey: XAOLJOPFKCXITG-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 384.87, ALogP 5.43, HBA 2, HBD 0, PSA 44.1, QED 0.6
Compound (SMILES): CCc1nnc(NC(=O)CN2CCN(Cc3cccc(Cl)c3)CC2)s1
InChIKey: RKKLNEKPOGDSRA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.92, ALogP 2.51, HBA 6, HBD 1, PSA 61.36, QED 0.84
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: HSHJYICWCGVNIZ-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 463.53, ALogP 2.63, HBA 5, HBD 0, PSA 87.23, QED 0.66
Compound (SMILES): CCCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Cl
InChIKey: YKUDWZBMGYWMMT-YRNVUSSQSA-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 279.72, ALogP 3.44, HBA 4, HBD 0, PSA 47.89, QED 0.63
Compound (SMILES): O=C(O)c1cccc(N2C(=O)c3ccc(C(=O)c4cccc([N+](=O)[O-])c4)cc3C2=O)c1
InChIKey: QBZQMQFNHMJFRY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.35, ALogP 3.32, HBA 6, HBD 1, PSA 134.89, QED 0.29
Compound (SMILES): Cc1cc2nc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3nc2cc1N
InChIKey: FNRSUIFEGNFQMZ-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 347.38, ALogP 1.77, HBA 6, HBD 2, PSA 106.66, QED 0.43
Compound (SMILES): O=C1C2CCCN2C(c2cccnc2)N1c1cccc(Cl)c1
InChIKey: NNDRUMYBJGHLOC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.79, ALogP 3.24, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CCCCc1nc2ccccc2n2c(-c3ccc(C)cc3)c3c(=O)n(C)c(=O)n(C)c3c12
InChIKey: QTTKEOKOKWCUJQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 426.52, ALogP 4.36, HBA 6, HBD 0, PSA 61.3, QED 0.43
Compound (SMILES): CC1CCN(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIKey: HCFXEEFZMGPVPC-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 334.77, ALogP 4.03, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CC(O)COc1ccc2ccccc2c1
InChIKey: ZHGRSWTUEODVFP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.48, ALogP 0.85, HBA 9, HBD 2, PSA 114.61, QED 0.45
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccncc2)c1
InChIKey: XZMCVEFJVQOFSZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.28, ALogP 2.73, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): O=C(CSc1nnc(COc2cccc3ccccc23)o1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: SYVIAJASDSMLQY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 478.53, ALogP 3.47, HBA 8, HBD 0, PSA 101.91, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(c2nc(C)nc3c2cnn3CCc2ccccc2)CC1
InChIKey: IPLUAGSYMOAOCH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.48, ALogP 2.66, HBA 7, HBD 0, PSA 76.38, QED 0.66
Compound (SMILES): Cc1ccc(CSc2sc(C(=O)c3ccccc3)c(N)c2C#N)cc1
InChIKey: OLTIUHITCCOROY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.5, ALogP 5.03, HBA 5, HBD 1, PSA 66.88, QED 0.51
Compound (SMILES): CCc1ccc(-c2[nH]nc3nc(-c4cc(OC)ccc4OC)cc(C(=O)O)c23)cc1
InChIKey: KJHGLDSVKHQDMB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.44, ALogP 4.57, HBA 5, HBD 2, PSA 97.33, QED 0.49
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)NCc3cccnc3)cc2c1
InChIKey: BQQOIHBDAZKFTO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 310.31, ALogP 2.13, HBA 5, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: BYZYRFBQSQXOKA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.36, ALogP 3.37, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): Cl.Fc1ccccc1COc1ccc(Br)cc1CNCC1CCCO1
InChIKey: GIHRBQLRDJPONH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.28, ALogP 4.44, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): CC(C)(C)CC(=O)NCCc1csc(-c2ccccc2)n1
InChIKey: VAWAVYUKQVQZQX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.44, ALogP 3.91, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): N=c1oc2ccc3ccccc3c2cc1C(N)=S
InChIKey: QLPSUFKUPWGVHY-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 254.31, ALogP 2.7, HBA 3, HBD 2, PSA 63.01, QED 0.52
Compound (SMILES): CCN(CC(=O)Nc1c(C(=O)OC)[nH]c2ccc(Cl)cc12)c1ccc2c(c1)OCO2
InChIKey: JBAHTOFBDDWQRM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.86, ALogP 3.8, HBA 6, HBD 2, PSA 92.89, QED 0.58
Compound (SMILES): Cc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)cc1
InChIKey: CPZZDLSITZBBJF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.39, ALogP 3.12, HBA 4, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): CCOc1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CSC3)cc1OCC
InChIKey: SFCRMQXRMVJTNI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.52, ALogP 4.43, HBA 6, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Br)cc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: MRVDWZBVXPNQLW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 418.68, ALogP 4.01, HBA 4, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCCN1CCCCCC1)cn2C
InChIKey: JKSPWZKIDUEJIE-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 448.59, ALogP 1.78, HBA 6, HBD 1, PSA 91.72, QED 0.65
Compound (SMILES): CCOc1ccccc1C1C(C(=O)Nc2ccccc2)=C(C)Nc2nc(-c3ccccc3)nn21
InChIKey: DRUCBXZKEXOILQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.53, ALogP 5.27, HBA 6, HBD 2, PSA 81.07, QED 0.42
Compound (SMILES): CN1CCC[C@@H](CC2c3ccccc3Sc3ccccc32)C1
InChIKey: MJFJKKXQDNNUJF-HNNXBMFYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.48, ALogP 5.02, HBA 2, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CC(=O)N1CCCC1)c1ccc(N(C)C)cc1
InChIKey: FOTHETZUKFMLCJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 526.63, ALogP 5.69, HBA 6, HBD 0, PSA 72.22, QED 0.27
Compound (SMILES): CCN(CC)c1nc(C#N)nc(N(CC)CC)n1
InChIKey: HQUSCNPBGZVMTK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 248.33, ALogP 1.44, HBA 6, HBD 0, PSA 68.94, QED 0.76
Compound (SMILES): O=C(CCC(=O)N1CCSc2ccccc21)NCCc1ccccc1
InChIKey: GVTZKAUGPPOYFL-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 354.48, ALogP 3.26, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): COc1ccc(NC2=C(Cl)C(=O)N(c3ccccc3)C2=O)c(OC)c1
InChIKey: JWWBYBDTASTVNP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 358.78, ALogP 3.14, HBA 5, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): Cc1nonc1CN(C)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1
InChIKey: WOSMFVVGKIAPPZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.5, ALogP 3.09, HBA 7, HBD 0, PSA 84.59, QED 0.58
Compound (SMILES): O=C(NNc1nc2ccccc2s1)Nc1ccc(Cl)c(Cl)c1
InChIKey: MCTKRUAYZXTKJF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.23, ALogP 4.75, HBA 4, HBD 3, PSA 66.05, QED 0.6
Compound (SMILES): NC[C@H](CS(=O)(=O)O)c1ccc(Cl)cc1
InChIKey: JYLNVJYYQQXNEK-MRVPVSSYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.72, ALogP 1.27, HBA 3, HBD 2, PSA 80.39, QED 0.79
Compound (SMILES): Cc1nc2sc3c(NCc4ccco4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: UJFWIBGFQVTPRS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.47, ALogP 4.6, HBA 7, HBD 1, PSA 73.07, QED 0.56
Compound (SMILES): Cc1nc(SCC(=O)NCC2CCCO2)c2c3c(sc2n1)CCC3
InChIKey: MXDDROHGPFIQMI-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.51, ALogP 2.88, HBA 6, HBD 1, PSA 64.11, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)NCc2ccco2)cc1
InChIKey: UCZWDKMTTOKFSY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.37, ALogP 2.07, HBA 4, HBD 1, PSA 76.38, QED 0.89
Compound (SMILES): Cc1c([C@H]2[C@@H](CC#N)C2(C)C)c2ccccc2n1C
InChIKey: GWHQYOJSBYMNPX-CZUORRHYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.36, ALogP 4.14, HBA 2, HBD 0, PSA 28.72, QED 0.79
Compound (SMILES): CCOC(=O)c1c(NC(=O)CCC(=O)NCc2ccco2)sc2c1CCCC2
InChIKey: BRTDBTWVPWWWOI-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 404.49, ALogP 3.43, HBA 6, HBD 2, PSA 97.64, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1
InChIKey: UJSNJPQTROYYLP-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 453.36, ALogP 2.67, HBA 4, HBD 0, PSA 66.92, QED 0.7
Compound (SMILES): Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: GGQYGTAZQQHVTI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 412.47, ALogP 3.06, HBA 6, HBD 0, PSA 71.58, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2C)o1
InChIKey: WUYBEHBGEDTEFY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.42, ALogP 3.78, HBA 6, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): CCc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4)nc3)CC2)o1
InChIKey: RSXXTOHSWYNGAQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.5, ALogP 4.88, HBA 5, HBD 1, PSA 67.6, QED 0.61
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2Cl)cc1
InChIKey: QJCYPOCYORLWHQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 408.91, ALogP 5.81, HBA 4, HBD 1, PSA 51.22, QED 0.45
Compound (SMILES): Cc1c(C(=O)OCc2ccccc2)nnn1-c1nonc1N
InChIKey: MYIYXJGHGYOALD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.28, ALogP 0.9, HBA 9, HBD 1, PSA 121.95, QED 0.7
Compound (SMILES): Cc1cc(C)n(CC(O)COc2ccccc2[N+](=O)[O-])n1
InChIKey: IOVJOXZKFTZDAO-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 291.31, ALogP 1.85, HBA 6, HBD 1, PSA 90.42, QED 0.65
Compound (SMILES): COc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1
InChIKey: DCCXPTQVFZFDSG-PTNGSMBKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  45750 nM (pChEMBL 4.340000152587891)
Descriptors: MW 294.31, ALogP 2.16, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): O=C(Oc1ccc(F)cc1)c1nc(SCc2ccccc2F)ncc1Cl
InChIKey: ZJBVQDGYNGRFPO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.81, ALogP 4.92, HBA 5, HBD 0, PSA 52.08, QED 0.27
Compound (SMILES): COc1cc(NC(=O)CCc2c(C)nc3nc(-c4cc(OC)cc(OC)c4)nn3c2C)cc(OC)c1
InChIKey: DFVOLTJCNPPSHE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.55, ALogP 4.01, HBA 9, HBD 1, PSA 109.1, QED 0.37
Compound (SMILES): O=C(NCc1ccco1)c1cccc2ccccc12
InChIKey: WAGGSZIYRDGEAX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.28, ALogP 3.36, HBA 2, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): CCNC(=O)/C(C#N)=C/c1c(N2CC(C)OC(C)C2)nc2ccccn2c1=O
InChIKey: OKNLSSREDKFVFW-OQLLNIDSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.44, ALogP 1.35, HBA 7, HBD 1, PSA 99.73, QED 0.63
Compound (SMILES): CN(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccccc4)C(=O)N23)cc1
InChIKey: KXRUYZUYXYJQFC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 540.65, ALogP 3.79, HBA 7, HBD 2, PSA 106.47, QED 0.45
Compound (SMILES): CN(C)c1ccc(C2SCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: OGIDQGBAHBAGGS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.44, ALogP 3.55, HBA 5, HBD 0, PSA 66.69, QED 0.62
Compound (SMILES): CN(C)C(=O)N1CCCC(C(=O)NCc2ccccc2)C1
InChIKey: SLTGFUYXDXBXDR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.38, ALogP 1.7, HBA 2, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): Cc1cccc2nc(CSc3nc4ccccc4o3)cn12
InChIKey: ZVDHPXUNUSZACG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.37, ALogP 4.08, HBA 5, HBD 0, PSA 43.33, QED 0.53
Compound (SMILES): Cc1c(O)ccc2cc(S(=O)(=O)c3ccccc3)c(=O)oc12
InChIKey: LGPZYJHDMLYRMZ-UHFFFAOYSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))]
Measurement: IC50 = 14216 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.33, ALogP 2.64, HBA 5, HBD 1, PSA 84.58, QED 0.73
Compound (SMILES): O=C(CNC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIKey: UELJRAUILSLRDJ-DEOSSOPVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 540.58, ALogP 2.97, HBA 7, HBD 3, PSA 139.48, QED 0.23
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ZUUJIFMBQUJNSR-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 421.44, ALogP 2.16, HBA 8, HBD 1, PSA 106.31, QED 0.54
Compound (SMILES): CC(=O)N1CCC2(CC1)NC(=O)N(c1ccccc1)N2
InChIKey: UEBLNYKTYORODX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 274.32, ALogP 1.06, HBA 3, HBD 2, PSA 64.68, QED 0.8
Compound (SMILES): Fc1ccccc1Nc1c2c(nc3ccccc13)CCC2
InChIKey: APZFLTHBNICOMQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.33, ALogP 4.61, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): COC(CC(=O)NN=C(S)Nc1ccccc1)OC
InChIKey: COCNKVYDMBZSGF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 283.35, ALogP 1.42, HBA 4, HBD 3, PSA 71.95, QED 0.24
Compound (SMILES): COC(=O)C1=C(C)N(CC2CC2)C(NCc2cccc(C(F)(F)F)c2)=N[C@H]1c1ccccc1
InChIKey: DQOMSZWDRBKRND-QFIPXVFZSA-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 457.5, ALogP 5.06, HBA 5, HBD 1, PSA 53.93, QED 0.62
Compound (SMILES): Cc1ccc(N2C(=O)C3CC(c4ccccc4)=C4C5C=CC(C6C(=O)N(c7ccc(C)cc7)C(=O)C56)C4C3C2=O)cc1
InChIKey: DAOOMLMAPFAKCT-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1392 nM (pChEMBL 5.860000133514404)
Descriptors: MW 554.65, ALogP 5.5, HBA 4, HBD 0, PSA 74.76, QED 0.32
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1ccccc1
InChIKey: QDYMHZHYDQJVLN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.39, ALogP 3.97, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CC1(CC(=O)NNC(=O)Nc2ccccc2)OCCCO1
InChIKey: AAQURUJTJUCVCP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 293.32, ALogP 1.38, HBA 4, HBD 3, PSA 88.69, QED 0.73