lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCOC1)c1ccccc1
InChIKey: PGYJQJJYBJAZKI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 293.33, ALogP 2.82, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCC2)c2ccncc12
InChIKey: SHSLAKQAAOBHTA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 243.27, ALogP 2.74, HBA 4, HBD 0, PSA 59.27, QED 0.6
Compound (SMILES): Cc1ccc(Nc2nc(N)c(C#N)c(CC#N)c2C#N)cc1
InChIKey: QRHIXGRKPXHXFJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.31, ALogP 2.53, HBA 6, HBD 2, PSA 122.31, QED 0.89
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1C(=O)Nc1ccc(OC(F)F)cc1
InChIKey: NYNIGPPZVABNSW-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 460.7, ALogP 6.05, HBA 4, HBD 1, PSA 56.15, QED 0.49
Compound (SMILES): CC(=O)N1N=C(c2ccncc2)OC1(Cc1ccccc1)Cc1ccccc1
InChIKey: ALPZHLKDTMZRRD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.44, ALogP 3.8, HBA 4, HBD 0, PSA 54.79, QED 0.69
Compound (SMILES): Cc1nc2scc(-c3ccc(C(C)(C)C)cc3)c2c(=O)n1N
InChIKey: KCDMQOOYDRHPBF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.43, ALogP 3.44, HBA 5, HBD 1, PSA 60.91, QED 0.7
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1
InChIKey: RQYXWIGKXBCAIQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 310.38, ALogP 4.06, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): Oc1ccc2c(c1)OCC1(O)Cc3cc(O)c(O)cc3C21
InChIKey: UWHUTZOCTZJUKC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.28, ALogP 1.61, HBA 5, HBD 4, PSA 90.15, QED 0.55
Compound (SMILES): O=C1C(Cl)=C(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: NJVJKEMCJNLWPG-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 561.3, ALogP 6.38, HBA 4, HBD 0, PSA 43.86, QED 0.34
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(O)nc3c2)ccc1OCc1ccccc1F
InChIKey: FMHAZTZYIXRWNB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 393.42, ALogP 4.61, HBA 5, HBD 3, PSA 79.4, QED 0.43
Compound (SMILES): Cc1oc2ccc(OCc3ccc(Br)cc3)cc2c1C(=O)O
InChIKey: NXYCLZDDICDAQU-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Homo sapiens
UniProt: O43511
Assay: Inhibition of Pendrin (unknown origin) transfected in rat FRT cells assessed as reduction in Cl-/I- ions exchange by YFP fluorescence quenching assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 361.19, ALogP 4.78, HBA 3, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCCC2)cc1SCCO
InChIKey: AZNXXUDYCUMHOF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.37, ALogP 2.67, HBA 5, HBD 1, PSA 66.61, QED 0.51
Compound (SMILES): COc1ccc(CCN(Cc2nc(O)c3ccccc3n2)C(=O)C2CC2)cc1
InChIKey: TYJCLJOYFNRMFR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 377.44, ALogP 3.33, HBA 5, HBD 1, PSA 75.55, QED 0.68
Compound (SMILES): Cc1ccc(-n2cc(CN3CCCN(C=O)CC3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: GKBQVYRWKXMBBT-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 392.48, ALogP 3.65, HBA 4, HBD 0, PSA 41.37, QED 0.62
Compound (SMILES): O=C(NCCCN1CCCCC1)c1ccc(C[S+]([O-])c2ccc(Cl)cc2)o1
InChIKey: JFTPHYHNBWMXPM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 408.95, ALogP 3.85, HBA 4, HBD 1, PSA 68.54, QED 0.53
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccc5c(c4)OCO5)C3)ccc21
InChIKey: KHNHUTMROLADBU-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 473.51, ALogP 1.58, HBA 8, HBD 1, PSA 120.08, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(CC(C)C)C3CCS(=O)(=O)C3)cc2)cc1
InChIKey: SVHKSKMNHZQZJU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 478.64, ALogP 3.11, HBA 5, HBD 0, PSA 91.83, QED 0.61
Compound (SMILES): COc1ccccc1OCCn1c(-c2ccc(Br)cc2)nc2ccccc2c1=O
InChIKey: RJJFUDXKQJKXMU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 451.32, ALogP 4.91, HBA 5, HBD 0, PSA 53.35, QED 0.42
Compound (SMILES): COC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: BJOYJQPKUFGPMS-KNLNXMFASA-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 381.47, ALogP 4.49, HBA 4, HBD 1, PSA 64.63, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)c1c(C)oc2ccc(O)c(CN3CCOCC3)c12
InChIKey: AWGUHFTVPZLZPB-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 380.44, ALogP 3.84, HBA 5, HBD 2, PSA 74.94, QED 0.72
Compound (SMILES): CCCCCCCCCCOC(=O)C[n+]1c(COc2ccccc2C)n(C)c2ccccc21.[Cl-]
InChIKey: HBGGXKCNMVJMIB-UHFFFAOYSA-M
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.63, ALogP 6.04, HBA 4, HBD 0, PSA 44.34, QED 0.17
Compound (SMILES): Oc1nc(CN2CCN(Cc3ccccc3)CC2)nc2sc3c(c12)CCC3
InChIKey: AUSQMPTZTFKWGF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.52, ALogP 3.2, HBA 6, HBD 1, PSA 52.49, QED 0.75
Compound (SMILES): CCOc1ccccc1-c1nc(C(N)=O)c2nc(O)n(-c3ccc(F)cc3)c2n1
InChIKey: SDELODFZJGGHRP-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 393.38, ALogP 2.82, HBA 7, HBD 2, PSA 116.15, QED 0.54
Compound (SMILES): O=S(=O)(NC(=Nc1ccc(F)cc1F)c1ccccc1)c1ccc(Br)cc1
InChIKey: PIDXAZPFUJIFHN-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 451.29, ALogP 4.78, HBA 3, HBD 1, PSA 58.53, QED 0.46
Compound (SMILES): Cn1c(Cl)nc2ccccc21
InChIKey: UXZYKSFMGDWHGJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 166.61, ALogP 2.23, HBA 2, HBD 0, PSA 17.82, QED 0.59
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ncccn1
InChIKey: SLUKJXCZVAKLDK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.16, ALogP 3.19, HBA 4, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1
InChIKey: UUICWAIZVJRHLU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 501187.2 nM (pChEMBL 3.299999952316284)
Descriptors: MW 354.36, ALogP 2.8, HBA 6, HBD 1, PSA 90.54, QED 0.69
Compound (SMILES): Cc1ccccc1OCCCCn1cnc2ccccc21
InChIKey: PUSUWPZWRUXDLX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 280.37, ALogP 4.2, HBA 3, HBD 0, PSA 27.05, QED 0.63
Compound (SMILES): CCNc1ncc2nc(CCc3ccccc3)c(=O)n(C)c2n1
InChIKey: BTMMETYTWLLSPR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.37, ALogP 1.94, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): CCc1ccccc1NC(=O)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1
InChIKey: AMSIGJMDGCFGHK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.47, ALogP 4.04, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): CCC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1
InChIKey: SGRLHFUTHJEIJO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.58, ALogP 2.5, HBA 5, HBD 2, PSA 95.58, QED 0.58
Compound (SMILES): CCCN1CCC(=O)N([C@H](CSc2ccccc2)CC(C)C)CC1
InChIKey: PYEQUFKIQYLXNI-SFHVURJKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.56, ALogP 4.14, HBA 3, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): CCCn1ccnc1SCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: VSJIVIFOYJHYHK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 385.49, ALogP 2.82, HBA 7, HBD 1, PSA 73.85, QED 0.63
Compound (SMILES): Cc1cc(C)c(C(=O)CSc2nc(C)cc(O)n2)c(C)c1
InChIKey: KBVMDSNGVYBBOO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.4, ALogP 3.39, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): COc1ccc2cc(C(=O)OC(C)C)sc(=O)c2c1OC
InChIKey: NIZDVLBOZYTKHU-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 308.36, ALogP 2.84, HBA 6, HBD 0, PSA 61.83, QED 0.81
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)Sc2cn(CCNC(=O)c3ccc(OC)c(OC)c3)c3ccccc23)sc2c1CCC2
InChIKey: ABOQNHQAUAQISW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 621.78, ALogP 5.93, HBA 9, HBD 2, PSA 107.89, QED 0.15
Compound (SMILES): Cc1ccc2c(c1)sc1nc(-c3cc4cc(Cl)ccc4oc3=O)cn12
InChIKey: JQJHDTGCHMDQNB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.83, ALogP 5.28, HBA 5, HBD 0, PSA 47.51, QED 0.38
Compound (SMILES): O=C(CN1CCCC1=O)NCCc1ccccc1
InChIKey: MGFAUJMDUGNMKL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 246.31, ALogP 0.97, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): O=C(/C=C\Nc1ccccc1Br)c1ccc2c(c1)OCO2
InChIKey: RDSREUCDDPLFPK-FPLPWBNLSA-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 346.18, ALogP 3.99, HBA 4, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): O=C(NCCOCCn1c(=O)oc2ccccc21)Nc1cccc(Cl)c1
InChIKey: KECYEWDPYSOOMZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.81, ALogP 3.09, HBA 5, HBD 2, PSA 85.5, QED 0.62
Compound (SMILES): CCOC(=O)/C=C1\CN(Cc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccc(C(F)(F)F)cc21
InChIKey: ICQQRAXCHNEFNZ-XNTDXEJSSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 515.51, ALogP 3.88, HBA 7, HBD 0, PSA 91.37, QED 0.41
Compound (SMILES): Cc1ccc(F)cc1NC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: GULBVAJDYHVINE-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 396.39, ALogP 4.29, HBA 3, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): Cc1cc(CNC(=O)Cc2ccc(F)cc2)c2ccccc2n1
InChIKey: WKVSYKNLWGZAGL-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 308.36, ALogP 3.54, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): Cn1cccc1C(=O)OCc1cc(Cl)cc2c1OCOC2
InChIKey: ZOFLFLDYOZJEPV-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 307.73, ALogP 2.9, HBA 5, HBD 0, PSA 49.69, QED 0.82
Compound (SMILES): NNC(=O)/C(=C\c1cccs1)NC(=O)c1ccccc1
InChIKey: LEOZOCAJOPAGRO-FMIVXFBMSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 287.34, ALogP 1.51, HBA 4, HBD 3, PSA 84.22, QED 0.34
Compound (SMILES): Cc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1
InChIKey: CIYXEDGQPRBLCN-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 465.62, ALogP 3.53, HBA 6, HBD 0, PSA 69.64, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(c2cc(NCCO)c([N+](=O)[O-])c3nonc23)CC1
InChIKey: UPKZIQATUXZIOK-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.36, ALogP 0.81, HBA 10, HBD 2, PSA 147.1, QED 0.54
Compound (SMILES): CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCCC3C(=O)NCc3ccccc3Cl)ccc21
InChIKey: ZDTZCPVJUJPLOI-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 476, ALogP 3.06, HBA 4, HBD 1, PSA 86.79, QED 0.72
Compound (SMILES): Cc1cccc[n+]1CC(=O)c1ccc(NC(=O)c2ccccc2)cc1.[Br-]
InChIKey: NZOBXGVGMXNFMW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.4, ALogP 3.42, HBA 2, HBD 1, PSA 50.05, QED 0.58
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1
InChIKey: UWDSDTJPOLCGDP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.42, ALogP 2.52, HBA 4, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(C(=O)O)cc2)s1.[Cl-]
InChIKey: BMYLIVGFFGKCNL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 418.5, ALogP 4.85, HBA 5, HBD 2, PSA 75.33, QED 0.44
Compound (SMILES): O=C(CSc1nn(-c2ccccc2)c(=S)s1)Nn1cnnc1
InChIKey: RHPAAADXYCFTAE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.45, ALogP 2.12, HBA 9, HBD 1, PSA 77.63, QED 0.56
Compound (SMILES): COc1c(O)cccc1[C@@H](O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: DVDGOKMQDYFKFY-FQEVSTJZSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 14096 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.44, ALogP 3.53, HBA 4, HBD 2, PSA 52.93, QED 0.83
Compound (SMILES): CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)OC
InChIKey: RMHJEFDNDXUZHL-XJKSGUPXSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.35, ALogP 1.74, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): Cc1ccc(/N=N\c2c(O)nc3ccccc3c2O)c(S(=O)(=O)N(C)C)c1
InChIKey: OUECECSFOVBXOS-MRCUWXFGSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 386.43, ALogP 3.62, HBA 7, HBD 2, PSA 115.45, QED 0.66
Compound (SMILES): CCN(CC)C(=O)CSc1nnc(-c2cccc(OC)c2)o1
InChIKey: RJGQEQSBRVFDOB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.4, ALogP 2.71, HBA 6, HBD 0, PSA 68.46, QED 0.73
Compound (SMILES): CCC(=O)NC(c1cccs1)c1ccc2cccnc2c1O
InChIKey: LKWVVCSJBMZGAM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) [Related pubchem assays: 2584 (qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase) - Confirmatory and Counterscreen Data), 1452 (primary qHTS assay for 12hLO), 2164 (Probe Development Summary of Inhibitors of 12-hLO (12-human lipoxygenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 312.39, ALogP 3.62, HBA 4, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): O=C(N1CCCCC1)C12CC3CC(C1)CC(C(=O)N1CCCCC1)(C3)C2
InChIKey: IZXYQYORASNARR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.53, ALogP 3.6, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): Nc1c(C(=O)NCc2ccc3c(c2)OCO3)nnn1CC(=O)Nc1ccc(Br)cc1
InChIKey: AVWNHCPFWCVCMV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 473.29, ALogP 1.92, HBA 8, HBD 3, PSA 133.39, QED 0.5
Compound (SMILES): CC(C)c1ccc2oc(-c3cc(NC(=O)c4cccnc4)ccc3Cl)nc2c1
InChIKey: TVAZEDFZMIYYRX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.86, ALogP 5.92, HBA 4, HBD 1, PSA 68.02, QED 0.47
Compound (SMILES): CC(CN1CCCCC1)OC(=O)c1ccc(Cl)cc1.Cl
InChIKey: VVPPWNKENATPFM-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.78, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COc1ccc(C(=O)NCCSCc2ccco2)cc1OC
InChIKey: NRJROUKPPXWWNR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 321.4, ALogP 2.96, HBA 5, HBD 1, PSA 60.7, QED 0.76
Compound (SMILES): Cc1c2c(nc3ccccc13)CC(C)(C)CC2=O.Cl
InChIKey: GXRFAJQDBWPINC-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 239.32, ALogP 3.7, HBA 2, HBD 0, PSA 29.96, QED 0.7
Compound (SMILES): COc1cccc(NC(=O)CN(C)C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1
InChIKey: QOCSMTKTXQJPPO-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 410.39, ALogP 1.89, HBA 8, HBD 1, PSA 132.49, QED 0.46
Compound (SMILES): CCN(C1CCCCC1)S(=O)(=O)c1cc(C)ccc1OC
InChIKey: DOCKNIYRFIQJPI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.45, ALogP 3.35, HBA 3, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): Fc1ccccc1N=C(S)Nc1ccc(Br)cc1
InChIKey: OTFSLGRMDQRXQJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.21, ALogP 4.62, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): CC(=O)c1c(C)nc2ccc([N+](=O)[O-])cc2c1-c1ccccc1
InChIKey: OZIPPSXNVGKKDG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.32, ALogP 4.32, HBA 4, HBD 0, PSA 73.1, QED 0.41
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1
InChIKey: CXMUDBPDQPALSK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.4, ALogP 3.94, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CN(C)CC(C)(C)CN1c2ccccc2Sc2ccccc21
InChIKey: KYNBTEGMZBRGSV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.48, ALogP 4.88, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): COC(CNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)OC
InChIKey: PLJIHIPKDJOCJN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.48, ALogP 4.31, HBA 5, HBD 1, PSA 73.34, QED 0.46
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N2CCc3ccccc32)c1
InChIKey: XHXUXAPLIXZIFJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.51, ALogP 2.95, HBA 7, HBD 2, PSA 122.24, QED 0.5
Compound (SMILES): O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/NNC(=O)c1ccccc1
InChIKey: LIFHTQYTRMQALK-XNTDXEJSSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 382.35, ALogP 1.22, HBA 5, HBD 3, PSA 107.61, QED 0.41
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccccc1SC
InChIKey: CEXFGIRFUWCVFO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.37, ALogP 3.45, HBA 4, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): CCC(C)C(=O)Nc1nnc(SCC(=O)Nc2ccccc2F)s1
InChIKey: KSDDQFNXIFNHTP-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.46, ALogP 3.39, HBA 6, HBD 2, PSA 83.98, QED 0.58
Compound (SMILES): CCOCCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccccc1C
InChIKey: MQXJLMGPJRDIFV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.58, ALogP 3.37, HBA 5, HBD 2, PSA 100.88, QED 0.46
Compound (SMILES): CC1(C)CC(N(Cc2cccs2)C(=O)c2ccco2)CCO1
InChIKey: VPHKPFMBSFROOO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.43, ALogP 3.94, HBA 4, HBD 0, PSA 42.68, QED 0.86
Compound (SMILES): O=C(c1ccc(O)nc1)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIKey: CMJGDLMJNGIUHQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.53, ALogP 4.17, HBA 5, HBD 2, PSA 95.67, QED 0.72
Compound (SMILES): Cc1nnc(NC(=O)C2COc3ccccc3O2)s1
InChIKey: IAMZJEPIWQZBPO-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 12648.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.31, ALogP 1.63, HBA 6, HBD 1, PSA 73.34, QED 0.9
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1
InChIKey: HJUZFZXVCITAKS-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 317.7 nM (pChEMBL 6.5)
Descriptors: MW 337.42, ALogP 3, HBA 3, HBD 1, PSA 52.65, QED 0.93
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(OCCN2CCNCC2)c1.O=C(O)C(=O)O
InChIKey: LORZVXZIQFPTLM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 265.31, ALogP 1.19, HBA 5, HBD 1, PSA 67.64, QED 0.64
Compound (SMILES): CN(C(=O)COC(=O)c1ccccc1Nc1ccccc1)C1CCS(=O)(=O)C1
InChIKey: KRJVKSXXORFCAF-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. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 402.47, ALogP 2.23, HBA 6, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): O=c1cc2c(nn1Cc1ccccc1Cl)-c1ccccc1CC2
InChIKey: VAMNWBLTRFSJJP-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 322.8, ALogP 3.71, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): CCOc1ccc(-n2nnc3c(=O)n(C/C=C/c4ccccc4)cnc32)cc1
InChIKey: ORTHSCIMZZQMPQ-RMKNXTFCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.42, ALogP 3.09, HBA 7, HBD 0, PSA 74.83, QED 0.52
Compound (SMILES): COc1cc(CN2CCN(Cc3ccc(C)cc3)CC2)c([N+](=O)[O-])cc1OC.O=C(O)C(=O)O
InChIKey: RWLHVIGLROALAQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 385.46, ALogP 3.24, HBA 6, HBD 0, PSA 68.08, QED 0.54
Compound (SMILES): O=C(c1c(Cl)cccc1Cl)N1CCN(c2ncccn2)CC1
InChIKey: YHEBZIWPXPYIAM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.21, ALogP 2.75, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): Cc1[nH]c2ccccc2c1CN1CCC(CO)(Cc2ccccc2)CC1
InChIKey: HQQBWUVQVDFZGO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.49, ALogP 4.29, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): O=C(Nc1nccs1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIKey: WIKTWAVJFCDNKB-IKARSPCKSA-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 365.41, ALogP 2.71, HBA 5, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): O=C(NNC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1cccs1
InChIKey: BHQQARSLOJTGPA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.73, ALogP 2.38, HBA 5, HBD 2, PSA 101.34, QED 0.67
Compound (SMILES): Cc1ccc2[nH]c(SCc3nnc(-c4cccs4)o3)nc2c1
InChIKey: BDLWXODNGNAOFW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.42, ALogP 4.28, HBA 6, HBD 1, PSA 67.6, QED 0.57
Compound (SMILES): Br.Fc1cccc(CNCC2CCCO2)c1
InChIKey: GABQQQQEZHVSQA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 209.26, ALogP 2.09, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): O=C(CNC(=O)c1cccc(OC(F)F)c1)OCc1cc(=O)n2cc(Br)ccc2n1
InChIKey: YQVMZNXCRHRIOR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 482.24, ALogP 2.53, HBA 7, HBD 1, PSA 99, QED 0.52