lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)c1ccccc1Br)NCCc1ccc(F)cc1
InChIKey: WSNOSXVUYWBPIZ-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 380.21, ALogP 3.1, HBA 3, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): CCOC(=O)c1cc2sc(C)cc2n1C(C)C(=O)OCC
InChIKey: ZENVMJXTRMFQHI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.39, ALogP 3.31, HBA 6, HBD 0, PSA 57.53, QED 0.8
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2c(F)cccc2F)CC1
InChIKey: VFOOBEOUDKCUIS-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 347.34, ALogP 3.84, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): COCCn1nnnc1CN(CCCN1CCOCC1)Cc1cc2c(C)ccc(C)c2nc1O
InChIKey: CQGNRONIRSOMDO-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 469.59, ALogP 1.91, HBA 10, HBD 1, PSA 101.66, QED 0.45
Compound (SMILES): CC(C)CCN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O
InChIKey: UHABBBHYVWTCQE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.38, ALogP 2.85, HBA 4, HBD 1, PSA 79.62, QED 0.82
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc(-c3ccc(C)cc3O)[nH]n2)c1
InChIKey: AJEGJMXIGLQBMU-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 353.38, ALogP 3.36, HBA 5, HBD 3, PSA 96.47, QED 0.65
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)N1CCc2ccccc21
InChIKey: SAHFHPVONYLTHW-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 283.33, ALogP 2.1, HBA 2, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): CC(C)C(=O)N(Cc1cc2ccccc2nc1O)C(C)(C)C
InChIKey: BGZZIOONEDOIOZ-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 300.4, ALogP 3.72, HBA 3, HBD 1, PSA 53.43, QED 0.94
Compound (SMILES): CCOC(=O)c1c(O)c2c(n(Cc3ccco3)c1=O)CCCC2
InChIKey: LDYPPIIFFJVHJN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.34, ALogP 2.25, HBA 6, HBD 1, PSA 81.67, QED 0.87
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(Cc3ccc(Cl)cc3Cl)cnc21
InChIKey: WLIWGVCMYYBUHM-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 351.24, ALogP 3.7, HBA 5, HBD 0, PSA 52.71, QED 0.71
Compound (SMILES): CC(=O)c1cn(CCOc2ccc(F)cc2)c2ccccc12
InChIKey: GYISCUNHPINNTD-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 297.33, ALogP 4.06, HBA 3, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): CCc1ccc(-c2csc(NC(=O)Oc3ccccc3)n2)cc1
InChIKey: QRANLPFERFBRNN-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 324.41, ALogP 4.98, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): O=C(NNC(=S)NCc1ccccc1)c1ccc(Br)cc1
InChIKey: FESFAAXDSQDEFW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.27, ALogP 2.76, HBA 2, HBD 3, PSA 53.16, QED 0.58
Compound (SMILES): Br.CC1(C(=O)CSc2nc3ccccc3s2)CCC(=O)O1
InChIKey: KOLQDNQYRGOBBT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.4, ALogP 3.05, HBA 6, HBD 0, PSA 56.26, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)NCCCN2CCCC2=O)cc1Cl
InChIKey: OWSHUQGRZXBNAC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 309.8, ALogP 2.78, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): COc1ccc(-c2noc(CCCC(=O)NC3CCCC3)n2)cc1
InChIKey: VZPVYMYKXNRNSK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.4, ALogP 3.13, HBA 5, HBD 1, PSA 77.25, QED 0.84
Compound (SMILES): CC(=O)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2nc1Cl
InChIKey: ILNFFENMBIRWFR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.89, ALogP 5.12, HBA 3, HBD 0, PSA 33.2, QED 0.61
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1ccccc1Sc1ccccc1
InChIKey: YLJBQDGKULIRMG-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 356.48, ALogP 3.7, HBA 6, HBD 1, PSA 59.81, QED 0.68
Compound (SMILES): Cc1ccnn1CCSCC(=O)O
InChIKey: RYTBKHKAUWOJPK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 200.26, ALogP 1.01, HBA 4, HBD 1, PSA 55.12, QED 0.72
Compound (SMILES): COc1ccc(OCC(O)CN(CC(O)COc2ccc(OC)cc2)c2cccc(O)c2)cc1
InChIKey: GUMHGLZFELHKGS-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 469.53, ALogP 3.1, HBA 8, HBD 3, PSA 100.85, QED 0.35
Compound (SMILES): COc1cccc(CC2(CO)CCCN(CC3=Cc4cc(Cl)ccc4OC3)C2)c1
InChIKey: IMCXVUCDBLNIIV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.95, ALogP 4.44, HBA 4, HBD 1, PSA 41.93, QED 0.76
Compound (SMILES): O=C(NC1CCCC1)c1ccc(CNc2c(N3CCOCC3)c(=O)c2=O)cc1
InChIKey: IARXJKZGMPJQFB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.45, ALogP 1.4, HBA 6, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)C2c2ccccc2)cc1
InChIKey: JMRKYWBFPGUVEA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 380.49, ALogP 1.96, HBA 4, HBD 0, PSA 74.76, QED 0.81
Compound (SMILES): CCSc1nnc(-c2sc3nnc(-c4ccccc4)c(-c4ccccc4)c3c2N)o1
InChIKey: VCOOKJPFTGEKLO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.55, ALogP 5.77, HBA 8, HBD 1, PSA 90.72, QED 0.35
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2cc(C)cc(C)c2)n1
InChIKey: OLXFTYYLCKNMQL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 318.4, ALogP 3.12, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21
InChIKey: LOFXXYCHBQBDNW-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 511.05, ALogP 3.79, HBA 7, HBD 1, PSA 83.36, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)nc1
InChIKey: ZUUFZCASOATXJR-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 317.29, ALogP 2.49, HBA 4, HBD 2, PSA 85.08, QED 0.91
Compound (SMILES): O=C(CNC(=O)c1cccs1)NCC(=O)OCc1ccc(F)cc1
InChIKey: PCNHBCILYPFCHG-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 350.37, ALogP 1.48, HBA 5, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): Cc1c(C(=O)N2CCCc3ccccc32)oc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: COACEXIOFBENHB-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 440.52, ALogP 3.36, HBA 5, HBD 0, PSA 80.06, QED 0.62
Compound (SMILES): CCOc1ccc(-c2nc(CCl)cs2)cc1.Cl
InChIKey: DYKJHUFSEJCYFN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 253.75, ALogP 3.95, HBA 3, HBD 0, PSA 22.12, QED 0.77
Compound (SMILES): COc1ccccc1/C=C/C(=O)N1CCCC1
InChIKey: KRZTVPRMSBMBMO-CMDGGOBGSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 231.29, ALogP 2.33, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=C(CCCn1c(=O)c2cccn2c2cccnc21)NCc1cccc(Br)c1
InChIKey: MOWSRLDFLABAGQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.31, ALogP 3.51, HBA 5, HBD 1, PSA 68.4, QED 0.5
Compound (SMILES): CSc1ncccc1C(=O)OCc1c(F)cccc1Cl
InChIKey: ZSCCTRMAQHACKD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.76, ALogP 3.95, HBA 4, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): Cc1cccc(N=C(S)NCc2cccs2)c1C
InChIKey: XVFUNRWIAWXCIJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 276.43, ALogP 4.07, HBA 2, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1
InChIKey: NMLTYVFSQJBYCF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.45, ALogP 2.81, HBA 4, HBD 2, PSA 103.78, QED 0.82
Compound (SMILES): CC(=O)c1ccc(COC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JDOIWOFBUGHZFR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.31, ALogP 3.08, HBA 5, HBD 0, PSA 86.51, QED 0.35
Compound (SMILES): O=C(CSc1nnc2ccc(-c3ccccn3)nn12)NCC1CCCO1
InChIKey: AAQYLQAZDRXQKV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.44, ALogP 1.57, HBA 8, HBD 1, PSA 94.3, QED 0.66
Compound (SMILES): CCOc1ccc(NN=C(C(=O)OC)C(=O)OC)c([N+](=O)[O-])c1
InChIKey: RQGYLRYGCJHUHV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.28, ALogP 1.11, HBA 9, HBD 1, PSA 129.36, QED 0.26
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)c(C)c1
InChIKey: QYYFBIMEISFVDH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 498.61, ALogP 1.92, HBA 5, HBD 3, PSA 120.6, QED 0.43
Compound (SMILES): COC(=O)C1=CN(c2ccc(F)c(F)c2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1
InChIKey: HCXPLHONGLSLBI-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 22417 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.36, ALogP 3.59, HBA 7, HBD 0, PSA 98.98, QED 0.41
Compound (SMILES): Oc1[nH]c2ccccc2c1N=Nc1ccc(C(F)(F)F)cn1
InChIKey: WVEQWVOAKZWPSP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.25, ALogP 4.7, HBA 4, HBD 2, PSA 73.63, QED 0.67
Compound (SMILES): COc1ccc(-c2csc(C3=C(N)N(C(C)C)CC3=O)n2)cc1OC
InChIKey: REOALZQNOIUFGL-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 359.45, ALogP 2.75, HBA 7, HBD 1, PSA 77.68, QED 0.88
Compound (SMILES): CCOC(=O)CSc1nc(COc2ccccc2)nc2ccccc12
InChIKey: XTFGHZTYASUYTO-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 354.43, ALogP 3.86, HBA 6, HBD 0, PSA 61.31, QED 0.36
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIKey: CZJPBNYEJUBUTE-DEOSSOPVSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 552.63, ALogP 3.03, HBA 8, HBD 3, PSA 131.22, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2N)cc1Cl
InChIKey: JFNVNOZGBFTHHG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.86, ALogP 2.45, HBA 8, HBD 2, PSA 107.95, QED 0.49
Compound (SMILES): CC(C)c1ccccc1NC(=O)c1ccc2ncsc2c1
InChIKey: VOUKFDMDXZRSNC-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 296.4, ALogP 4.67, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)NCC(O)COC1CCCCC1
InChIKey: YXXHXVMBCCVMMR-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 357.43, ALogP 1.37, HBA 5, HBD 3, PSA 112.93, QED 0.65
Compound (SMILES): COCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3cccs3)cc12
InChIKey: ZSIXIIOPSAXEQA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.43, ALogP 3.57, HBA 7, HBD 0, PSA 66.76, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(-n2c(CN3CCN(CC)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIKey: NQLYEVAWDIQQER-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 465.51, ALogP 2.61, HBA 9, HBD 0, PSA 110.81, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)CCSc2ccccn2)c1
InChIKey: INVWWGKNWLEPBA-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 272.37, ALogP 3.51, HBA 3, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CCOC(=O)C1=C(CNCc2ccc(C)cc2)NC(=O)NC1c1ccc(OC)cc1
InChIKey: IPQCJJCLFDQWDY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.49, ALogP 2.96, HBA 5, HBD 3, PSA 88.69, QED 0.58
Compound (SMILES): O=C(NC1CCSc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIKey: YJLZUMYQMBOXEM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 314.37, ALogP 3.56, HBA 4, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): CC(=O)C(C[N+]1(C)CCCCC1)=NO.[I-]
InChIKey: GIFJOMFHXLUEIM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 199.27, ALogP 1.04, HBA 3, HBD 1, PSA 49.66, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(C3CC3)on2)CC1
InChIKey: LUGHUDUGICIJPO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.38, ALogP 2.52, HBA 5, HBD 0, PSA 58.81, QED 0.86
Compound (SMILES): CCCC(NC(=O)COc1cc2c(c3oc(=O)c(C)c(C)c13)CCC(C)(C)O2)C(=O)O
InChIKey: ZUAVZPBNZGGECR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 431.49, ALogP 3.26, HBA 6, HBD 2, PSA 115.07, QED 0.65
Compound (SMILES): CCCCn1c(=O)c(CCC(=O)O)nc2ccccc21
InChIKey: OPPOBVTXRUNODU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.32, ALogP 2.21, HBA 4, HBD 1, PSA 72.19, QED 0.88
Compound (SMILES): S=C(NCc1ccco1)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: FGCKHQLXEBICCY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.53, ALogP 3.6, HBA 5, HBD 1, PSA 44.54, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)C(=O)COC(=O)Cn1cnc2ccccc21
InChIKey: YHHMWZAARQPWKH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.38, ALogP 2.24, HBA 5, HBD 0, PSA 64.43, QED 0.65
Compound (SMILES): Cc1ccsc1CNn1cnnc1SCc1ccccc1F
InChIKey: BHTAVZKOVCKAAO-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 334.44, ALogP 3.82, HBA 6, HBD 1, PSA 42.74, QED 0.7
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)NCc1cccs1
InChIKey: QOIOXCVSPRIGMT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.39, ALogP 1.53, HBA 8, HBD 3, PSA 130.8, QED 0.34
Compound (SMILES): CCc1ccc(/C=C2\CN(CC)Cc3c2nc2ccccc2c3C(=O)O)cc1
InChIKey: XGPGJZYXXIXRGK-QGOAFFKASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.47, ALogP 4.87, HBA 3, HBD 1, PSA 53.43, QED 0.71
Compound (SMILES): CN(CCCCCCN(C)Cc1ccccc1O)Cc1ccccc1O.O=C(O)C(=O)O
InChIKey: WUFXRAKLHMSGDO-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 356.51, ALogP 4.22, HBA 4, HBD 2, PSA 46.94, QED 0.59
Compound (SMILES): Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIKey: PDJXHYYFPWJSKA-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 449.6, ALogP 3.56, HBA 5, HBD 2, PSA 104.7, QED 0.73
Compound (SMILES): O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(N2CCCC2)o1
InChIKey: AKOJYKJGTDIWTK-GXDHUFHOSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 = 20688 nM (pChEMBL 4.679999828338623)
Descriptors: MW 395.37, ALogP 2.27, HBA 7, HBD 1, PSA 101.32, QED 0.63
Compound (SMILES): CCC(c1nnnn1C(C)(C)CC)N(CCCO)Cc1cc2cccc(C)c2nc1O
InChIKey: SGAVGCYOSNHLHH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 426.57, ALogP 3.72, HBA 8, HBD 2, PSA 100.19, QED 0.51
Compound (SMILES): Cc1nn2c(c1-c1ccc(Cl)cc1)N=C(c1ccco1)CC2c1ccccc1
InChIKey: OLANKQQHIMCNCM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.87, ALogP 6.22, HBA 4, HBD 0, PSA 43.32, QED 0.42
Compound (SMILES): CCCn1c(CNC(=O)c2ccccc2)nc2ccccc21
InChIKey: QLLJMTHTPXPKRE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 3.38, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1S2.Cl
InChIKey: ATPCLUFUDUCDQJ-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 440.57, ALogP 4.02, HBA 6, HBD 1, PSA 65.12, QED 0.76
Compound (SMILES): Cc1cccc2c(CC(=O)Nc3ccccc3)noc12
InChIKey: UQWNAEUUSSHGBB-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 266.3, ALogP 3.32, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): COc1cccc(-c2csc(NC(=O)C3CC3)n2)c1
InChIKey: JGLVRKAKSRQNOU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 274.35, ALogP 3.17, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(COc2c(F)cccc2F)on1
InChIKey: VZNMZPJGXVZBLH-ZIAGYGMSSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 374.39, ALogP 4.27, HBA 4, HBD 0, PSA 55.57, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)CSCC(N)=O)cc1C
InChIKey: AKHAZTNCFSWKCN-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 252.34, ALogP 1.46, HBA 3, HBD 2, PSA 72.19, QED 0.83
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1ccc(C)cc1
InChIKey: IDNCVLVICWBITR-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 358.39, ALogP 2.85, HBA 6, HBD 2, PSA 85.89, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c1
InChIKey: SYDQBKIFKQMYIG-MOSHPQCFSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 444.45, ALogP 3.02, HBA 5, HBD 3, PSA 120.74, QED 0.4
Compound (SMILES): CC1(C)CC(=O)NC=C(c2ccccc2)C1
InChIKey: PYPPQKIUYYGXCH-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 215.3, ALogP 2.96, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: NZAABZZVWXTTTF-UHFFFAOYSA-N
Target: 14-3-3 protein gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P61981
Assay: PUBCHEM_BIOASSAY: 14-3-3 protein interaction modulators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 422 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 8916.9 nM (pChEMBL 5.050000190734863)
Descriptors: MW 454.55, ALogP 2.52, HBA 6, HBD 1, PSA 101.37, QED 0.62
Compound (SMILES): CC(C)NC(=O)/C(C#N)=C/c1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: BSRGXLACZAYIMD-XNTDXEJSSA-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 367.84, ALogP 4.02, HBA 3, HBD 2, PSA 81.99, QED 0.62
Compound (SMILES): COC(=O)C(C)(C)ONC(=O)Nc1ccc(Br)cc1
InChIKey: SJZGZVIAKFYUAZ-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 331.17, ALogP 2.45, HBA 4, HBD 2, PSA 76.66, QED 0.66
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1cc(-c2ccccc2Cl)no1
InChIKey: WFZHMNZNALTBBV-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 338.75, ALogP 3.79, HBA 4, HBD 0, PSA 63.41, QED 0.68
Compound (SMILES): CCC(C)NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(F)cc3)C(=O)N12
InChIKey: BFCBHWDZHDMAAB-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 495.58, ALogP 3.14, HBA 6, HBD 2, PSA 103.23, QED 0.59
Compound (SMILES): CC(C)Cn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O
InChIKey: FWIOYRVBPHOHSN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.54, ALogP 3.26, HBA 8, HBD 2, PSA 111.55, QED 0.42
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)c1ccc(Cl)cc1
InChIKey: JLDRQHAAGCMLGS-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 304.73, ALogP 2.42, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): COc1ccc(Nc2cc(C)nc3ccc(OC)cc23)cc1
InChIKey: NSPFQFRJDFLOGQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.35, ALogP 4.3, HBA 4, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc(SCc2nc(N)nc(Nc3ccccc3)n2)nc1N
InChIKey: RRXYXSMOOQIPTM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.45, ALogP 2.04, HBA 11, HBD 3, PSA 154.82, QED 0.3
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S)n2)cc1
InChIKey: NEFQNLIWROZBFD-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 318.4, ALogP 4.58, HBA 4, HBD 1, PSA 45.91, QED 0.72
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)Nc2cc(C)c(Cl)cc2OC)cc1O
InChIKey: ZBLKWSYHWFEEOK-NTUHNPAUSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54687 nM (pChEMBL 4.26200008392334)
Descriptors: MW 372.81, ALogP 3.92, HBA 5, HBD 2, PSA 91.58, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: SQMSCBYSKMQSQQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 259.26, ALogP 2.71, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): COc1ccc(CC(=O)N(Cc2cc3cc(OC)ccc3nc2O)C(C)C)cc1
InChIKey: LJJJUAOUXVGTAA-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 394.47, ALogP 3.94, HBA 5, HBD 1, PSA 71.89, QED 0.66