lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: MZECNBQXBCFDJN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 345.47, ALogP 2.84, HBA 5, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): O=C(Nc1ncccn1)c1cc(-c2cccc(Br)c2)nc2ccccc12
InChIKey: IEQXPBPLBRVMRI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.26, ALogP 4.71, HBA 4, HBD 1, PSA 67.77, QED 0.54
Compound (SMILES): COC(=O)CN(c1nc(C)c(Cl)c(OC)n1)S(=O)(=O)c1ccc(C)cc1
InChIKey: PVDLLHXJBLVROH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.86, ALogP 2.12, HBA 7, HBD 0, PSA 98.69, QED 0.69
Compound (SMILES): CCCCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: OERRJVSGLQXASB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.38, ALogP 3.8, HBA 4, HBD 2, PSA 76.66, QED 0.84
Compound (SMILES): Cc1cc(=O)n(C)c(=O)n1CCCNc1ccccc1.O=C(O)C(=O)O
InChIKey: NZRCAWXFDSFEAU-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 273.34, ALogP 1.36, HBA 5, HBD 1, PSA 56.03, QED 0.84
Compound (SMILES): Cc1ccc(N2N=C(c3ccc(Br)cc3)CCC2=O)cc1
InChIKey: QMUOWXJYDYHHLJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.22, ALogP 4.29, HBA 2, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): CCOc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIKey: GEVXWXFKVIAPFP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 299.33, ALogP 2.74, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): CC(=O)Nc1cc(C(=O)N2CCCC2)ccc1Sc1ccc(C)cc1
InChIKey: SPKOEBRQINKMHM-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.48, ALogP 4.34, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CC1=NC(=O)C(N=Nc2cccc(O)c2)N1c1ccccc1
InChIKey: CZUYVTIUFCKFLQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.31, ALogP 3.27, HBA 5, HBD 1, PSA 77.62, QED 0.88
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)NCc2ccc3c(c2)OCO3)c(C)n1C
InChIKey: LZXVMXBVAXOHJU-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 358.39, ALogP 2.48, HBA 6, HBD 1, PSA 78.79, QED 0.83
Compound (SMILES): CCN1CCN(CCCNC(=O)Cn2cc3c(n2)CCCC3)CC1
InChIKey: CBAHDYBUKAQOBI-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 333.48, ALogP 0.91, HBA 5, HBD 1, PSA 53.4, QED 0.75
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(S)=NCc3ccco3)CC2)cc1
InChIKey: SYZQHUKSCGIXGW-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 343.45, ALogP 3.09, HBA 4, HBD 1, PSA 49.05, QED 0.4
Compound (SMILES): CCN(CC)CC(=O)NCC1(c2ccccc2)CCOCC1.Cl
InChIKey: DSPQRWIBTHLLDA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.43, ALogP 2.19, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCCc1ccc(C(C)NC(=O)c2cnccn2)cc1
InChIKey: SQBUYBCBGIYKRO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 269.35, ALogP 2.92, HBA 3, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): CCCCc1nnc(S)n1Cc1ccc(Cl)cc1
InChIKey: YJAPOVLCWSXABC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.81, ALogP 3.61, HBA 4, HBD 1, PSA 30.71, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2sc(NC(=O)C3COc4ccccc4O3)nc2C1
InChIKey: VERXGEKUNBIOLR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 358.42, ALogP 3.08, HBA 6, HBD 1, PSA 77.52, QED 0.89
Compound (SMILES): CCCCc1ccc(NC(=O)CC(C)(C)C)cc1
InChIKey: LHRMJIAMEWRPOV-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 247.38, ALogP 4.4, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)C(C)Oc2ccccc2C)n1
InChIKey: UZRHAMPROKTWLS-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 270.33, ALogP 3.1, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C(CSCc1cccc(CSCC(=O)Nc2ccc3ccccc3c2)n1)Nc1ccc2ccccc2c1
InChIKey: ZGOOIKKVRQUFFH-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 537.71, ALogP 7.13, HBA 5, HBD 2, PSA 71.09, QED 0.2
Compound (SMILES): CC1Cc2nc(SCC(=O)NCc3ccco3)n(Cc3ccccc3)c(=O)c2S1
InChIKey: UBZLQSBXASCOTH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.55, ALogP 3.33, HBA 7, HBD 1, PSA 77.13, QED 0.46
Compound (SMILES): CCCCCCCSc1cc(OC)c(CCNC)cc1OC.O=C(O)/C=C\C(=O)O
InChIKey: IGGYDCCELBGULX-BTJKTKAUSA-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 325.52, ALogP 4.53, HBA 4, HBD 1, PSA 30.49, QED 0.45
Compound (SMILES): Cl.O=C(NCC(c1cccs1)N1CCOCC1)c1cc2ccccc2o1
InChIKey: BIQMKZJYURAPQP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.45, ALogP 3.3, HBA 5, HBD 1, PSA 54.71, QED 0.76
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1
InChIKey: XJNDWPSMEKQHSX-UHFFFAOYSA-N
Target: Benomyl/methotrexate resistance protein (SINGLE PROTEIN), Candida albicans
UniProt: P28873
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Mdr1 with Cherry Pick2 compound set. (Class of assay: confirmatory) 
Measurement: EC50  16880 nM (pChEMBL 4.7729997634887695)
Descriptors: MW 523.95, ALogP 4.9, HBA 7, HBD 0, PSA 94.23, QED 0.47
Compound (SMILES): Nc1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1
InChIKey: CYPISBFZHWKBGV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.38, ALogP 3.38, HBA 4, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): Cc1cc(O)n2nc(N)c(N=Nc3ccccc3F)c2n1
InChIKey: OGYDIZMADSHSOF-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 286.27, ALogP 2.88, HBA 7, HBD 2, PSA 101.16, QED 0.71
Compound (SMILES): CCN(CC)C(=O)Cn1c(C)c(/C=C/c2cc[n+](C)cc2)c2ccccc21.[I-]
InChIKey: RKRGIYCVJXMEGC-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 362.5, ALogP 3.81, HBA 2, HBD 0, PSA 29.12, QED 0.61
Compound (SMILES): CC(C)C(=O)Nc1ccc2c3c(cccc13)CC2
InChIKey: MCTCYCJSZVAUOX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 239.32, ALogP 3.53, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CN1C(=O)/C(=C/c2ccccc2Cl)Sc2ccc(C(=O)NCc3cccnc3)cc21
InChIKey: DQWWOGMLOVWNHI-MTJSOVHGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.94, ALogP 4.77, HBA 4, HBD 1, PSA 62.3, QED 0.6
Compound (SMILES): Cc1ccc2oc(C(=O)NCCC3CCCCO3)c(C)c2c1
InChIKey: RNHIRMITPLQJLV-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 301.39, ALogP 3.74, HBA 3, HBD 1, PSA 51.47, QED 0.94
Compound (SMILES): CCC(C)NC(=O)C1c2ccccc2C(=O)N1Cc1cc(OC)ccc1OC
InChIKey: FBQKXKGDCFEGLT-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 382.46, ALogP 3.32, HBA 4, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)N2CCn3c(C)ccc3C2C)cc1
InChIKey: XABDVIIAQGVVNF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 268.36, ALogP 3.32, HBA 2, HBD 0, PSA 25.24, QED 0.78
Compound (SMILES): CCSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2
InChIKey: OXQDDXDJGCOLHX-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 298.41, ALogP 4.51, HBA 4, HBD 0, PSA 49.82, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cccs1
InChIKey: SNAJCUAFWAEZQJ-VMPITWQZSA-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 288.33, ALogP 2.99, HBA 4, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): CCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1F.Cl
InChIKey: WECAEWPHRHGLDP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.33, ALogP 5.25, HBA 4, HBD 1, PSA 43.38, QED 0.49
Compound (SMILES): O=C(OCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: PYMNCYWDZQJHHR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 403.46, ALogP 2.95, HBA 6, HBD 0, PSA 82.14, QED 0.71
Compound (SMILES): Cc1ccc(-n2nnnc2-c2cnc(-c3cccnc3)nc2C(F)(F)F)cc1
InChIKey: SZVZCOQYVOJFOC-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 383.34, ALogP 3.51, HBA 7, HBD 0, PSA 82.27, QED 0.54
Compound (SMILES): CCOP(=O)(OCC)C(Nc1cccc(C(F)(F)F)c1)c1ccc(C)cc1
InChIKey: QCOOWRKYSXWUEM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 401.37, ALogP 6.39, HBA 4, HBD 1, PSA 47.56, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(NCc2ccco2)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: VLHQSVTXMIXZBR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.51, ALogP 3.16, HBA 6, HBD 2, PSA 100.88, QED 0.58
Compound (SMILES): CN(C)S(=O)(=O)N1C(=O)c2ccccc2C1=O
InChIKey: CVJWLOLCAFRDJX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.27, ALogP 0.09, HBA 4, HBD 0, PSA 74.76, QED 0.7
Compound (SMILES): N#CCc1c(C#N)c(N)nc(N2CCN(C=O)CC2)c1C#N
InChIKey: JLICFWOVWLMQBJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 295.31, ALogP -0.25, HBA 7, HBD 1, PSA 133.83, QED 0.76
Compound (SMILES): COc1cccc(-c2nc(C[S+]([O-])CC(=O)O)c(C)o2)c1
InChIKey: KZTOCSCQOARFRW-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 309.34, ALogP 1.99, HBA 5, HBD 1, PSA 95.62, QED 0.82
Compound (SMILES): CCc1ccc(C2CC(c3ccccc3)n3ncnc3N2)cc1
InChIKey: HOMMQRKCRYFZDJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.4, ALogP 3.99, HBA 4, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): CCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIKey: KQDJFASEWAFDPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 344.44, ALogP 2.17, HBA 6, HBD 1, PSA 72.68, QED 0.7
Compound (SMILES): Sc1nccc(-c2ccc3c(c2)CCO3)n1
InChIKey: ILABTJJCSBGTKL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 230.29, ALogP 2.37, HBA 4, HBD 1, PSA 35.01, QED 0.6
Compound (SMILES): Cc1ccc(CN2CC(C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)CC2=O)cc1
InChIKey: ITGWFWMDOPAOJS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.92, ALogP 3.04, HBA 4, HBD 1, PSA 83.55, QED 0.81
Compound (SMILES): COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCc2ccccc2)ccc1O
InChIKey: PTQHVARRUNAAOA-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 433.46, ALogP 4.12, HBA 6, HBD 2, PSA 100.21, QED 0.54
Compound (SMILES): CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCc3ccc(Cl)cc3)c2c1C
InChIKey: ZYSMPTUHBIMKRI-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 433.92, ALogP 4.16, HBA 8, HBD 1, PSA 90.41, QED 0.56
Compound (SMILES): O=C(c1cccc(-c2nnc(-c3ccccc3)o2)c1)N1CCCCC1
InChIKey: JHQPNMZKWLVODC-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 333.39, ALogP 4.03, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N1C=CC(C(F)(F)F)=NCC1
InChIKey: RHMFUYWFRURFDB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.76, ALogP 4.28, HBA 4, HBD 0, PSA 58.7, QED 0.78
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1cc(C)on1
InChIKey: GALHJZGIJFXHCI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 266.28, ALogP 2.08, HBA 6, HBD 1, PSA 81.43, QED 0.86
Compound (SMILES): Cc1sc2ncnc(NCC(O)c3ccc([N+](=O)[O-])cc3)c2c1C
InChIKey: AXWSXUZKVHSKRB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.4, ALogP 3.36, HBA 7, HBD 2, PSA 101.18, QED 0.54
Compound (SMILES): N#CC(c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1ccccc1
InChIKey: LXJATJNQASEKPX-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 378.46, ALogP 3.27, HBA 6, HBD 0, PSA 86.95, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)Oc1ccc(C(C)C)cc1
InChIKey: SZUAYFDDKTZDHG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 270.33, ALogP 4.04, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): N#Cc1c(N)n(C2CCCCC2)c2nc3ccccc3nc12
InChIKey: BTXXNGUZHZKTAY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.36, ALogP 3.54, HBA 5, HBD 1, PSA 80.52, QED 0.74
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIKey: PGGQXUGPYJVIRG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 537.66, ALogP 5.1, HBA 7, HBD 1, PSA 105.67, QED 0.3
Compound (SMILES): Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCc3cccnc3)o2)c1
InChIKey: DJZFAWRHPKNMLO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.46, ALogP 3.03, HBA 5, HBD 1, PSA 89.27, QED 0.68
Compound (SMILES): CCCCn1nnc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)n1
InChIKey: XELOWJGIMDYSFV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.79, ALogP 3.64, HBA 6, HBD 1, PSA 85.84, QED 0.74
Compound (SMILES): Cc1ccn2c(=O)c(C(=O)NCCC3=CCCCC3)c(O)nc2c1
InChIKey: FLZNHVJQJKKVFP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 327.38, ALogP 2.33, HBA 5, HBD 2, PSA 83.7, QED 0.84
Compound (SMILES): COc1ccc(C(=O)N2CCn3c(C)ccc3C2C)cc1
InChIKey: SHRNZOSVUFQKPB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.36, ALogP 3.02, HBA 3, HBD 0, PSA 34.47, QED 0.85
Compound (SMILES): CC1CCCCC1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: LXFDNYUXMKLFFV-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13196.55 nM (pChEMBL 4.880000114440918)
Descriptors: MW 350.48, ALogP 2.78, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nnc(CNC3CCCC3)o2)cc1
InChIKey: DXQGHPMOABEZDJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 288.31, ALogP 2.68, HBA 6, HBD 1, PSA 94.09, QED 0.67
Compound (SMILES): C=CCOc1ccc(CNCCO)cc1OCC.Cl
InChIKey: MKXIROYHPPDYEV-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 251.33, ALogP 1.73, HBA 4, HBD 2, PSA 50.72, QED 0.52
Compound (SMILES): CNC(=S)N(Cc1ccco1)Cc1cc2cc(OC)c(OC)cc2nc1O
InChIKey: RMOWKVAMTBEXLV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.46, ALogP 3.06, HBA 6, HBD 2, PSA 79.99, QED 0.62
Compound (SMILES): CN=C(S)NNC(=O)c1oc2nc(-c3ccccc3)cc(C)c2c1N
InChIKey: SYWGQAVVLFBRQK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.42, ALogP 2.54, HBA 5, HBD 4, PSA 105.54, QED 0.24
Compound (SMILES): COc1ccc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc1
InChIKey: BPUDGWCIWMDOJT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.36, ALogP 3.1, HBA 6, HBD 1, PSA 89.75, QED 0.62
Compound (SMILES): COc1ccc(Cc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)no2)cc1
InChIKey: HZTKKSKITSGIRI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 386.41, ALogP 3.98, HBA 6, HBD 1, PSA 90.14, QED 0.54
Compound (SMILES): Cc1cc(C(=O)COC(=O)CNC2=NS(=O)(=O)c3ccccc32)c(C)n1CCc1ccc(Cl)cc1
InChIKey: JRYPYKYTQYXOJU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 514, ALogP 3.47, HBA 7, HBD 1, PSA 106.83, QED 0.36
Compound (SMILES): O=C1CCCN1c1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: WWSLCUXSTNOWHB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 353.38, ALogP 2.01, HBA 7, HBD 0, PSA 110.48, QED 0.61
Compound (SMILES): CC(=O)COc1nc2c(c(-c3ccco3)c1C#N)CCc1ccccc1-2
InChIKey: ZNSXHPAUQOBJKS-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.37, ALogP 3.95, HBA 5, HBD 0, PSA 76.12, QED 0.72
Compound (SMILES): Cc1c(C(=O)OCC2CCCO2)[nH]c2c1C(=O)CC(c1ccco1)C2
InChIKey: ZHDLUAUXYMUFKZ-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 343.38, ALogP 3.16, HBA 5, HBD 1, PSA 81.53, QED 0.86
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: MXXRDWVBIHPMFX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.77, ALogP 4.59, HBA 4, HBD 0, PSA 49.62, QED 0.57
Compound (SMILES): C#Cc1ccc([C@@H]2C=C(C(=O)O)O[C@H](OCc3ccc(CO)cc3)C2)cc1
InChIKey: WIJZYZRLAYMPJI-CTNGQTDRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.4, ALogP 3.18, HBA 4, HBD 2, PSA 75.99, QED 0.77
Compound (SMILES): O=C(CSc1nncc2ccccc12)Nc1cccc(O)c1
InChIKey: XVZQXXOECNJSLP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.37, ALogP 3.07, HBA 5, HBD 2, PSA 75.11, QED 0.72
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)NC1CCCc2ccccc21
InChIKey: GGWKUPJSMNBMNH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 455.59, ALogP 4.67, HBA 6, HBD 1, PSA 72.7, QED 0.41
Compound (SMILES): C=CCn1c(N2C(=O)CC(Cc3ccccc3)C2=O)nc2ccccc21
InChIKey: RHYPBGIAQHMDKS-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4502 nM (pChEMBL 5.349999904632568)
Descriptors: MW 345.4, ALogP 3.34, HBA 4, HBD 0, PSA 55.2, QED 0.53
Compound (SMILES): CCOc1nc(NCc2ccco2)nc(Nc2ccccc2F)n1
InChIKey: XJYAQPGVMLXILO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.34, ALogP 3.36, HBA 7, HBD 2, PSA 85.1, QED 0.69
Compound (SMILES): Cc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)o1
InChIKey: VAYWSYYFZNECBO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  59980 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 372.46, ALogP 4.45, HBA 5, HBD 1, PSA 84.58, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3cccnc3)CC2)cc1
InChIKey: YYJVTUOUDHLDSO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.53, ALogP 2.79, HBA 4, HBD 2, PSA 88.16, QED 0.75
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(Cl)cc1
InChIKey: TWBABRJLWCBTBS-BQYQJAHWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 209.68, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): CC1CCCC(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=O)[nH]c3c2)C1C
InChIKey: JGUMGGFTYRSCNL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 399.49, ALogP 2.42, HBA 5, HBD 2, PSA 93.19, QED 0.83
Compound (SMILES): O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1cccc2ccccc12
InChIKey: OUDUAPKOFPVJPY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 510.57, ALogP 3.19, HBA 7, HBD 1, PSA 111.24, QED 0.51
Compound (SMILES): O=C(CN1C(=O)C2CC=C(Cl)CC2C1=O)NCc1ccccc1
InChIKey: YSGCOZBFQCLQTM-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 24678 nM (pChEMBL 4.610000133514404)
Descriptors: MW 332.79, ALogP 1.82, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): S=C1CCCN1CC(S)=NCCc1ccccc1
InChIKey: SVYMFFQOQWQIIQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 278.45, ALogP 2.98, HBA 2, HBD 1, PSA 15.6, QED 0.39
Compound (SMILES): Cc1cc(Nc2nc3ccccc3nc2O)n(-c2ccccc2)n1
InChIKey: NRWADAPEQHAWLP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.35, ALogP 3.57, HBA 6, HBD 2, PSA 75.86, QED 0.6
Compound (SMILES): Cn1c(NCc2ccco2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C
InChIKey: QDPRFPKTZHYMBR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.29, ALogP 2.45, HBA 8, HBD 1, PSA 86.99, QED 0.51
Compound (SMILES): CSc1nc(O)c2cnn(-c3ccc(C)c(C)c3)c2n1
InChIKey: NJTNBDBAOMVXIA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.36, ALogP 2.86, HBA 6, HBD 1, PSA 63.83, QED 0.58
Compound (SMILES): Cc1ccc2cc(CN(CC(C)C)C(=O)C3CCCO3)c(O)nc2c1
InChIKey: PTZWSNNLVUNWIL-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 342.44, ALogP 3.41, HBA 4, HBD 1, PSA 62.66, QED 0.9
Compound (SMILES): C=CCn1c(O)c(CN2CCCCC2)c(C)c(C#N)c1=O
InChIKey: GOEPJSIMTAAAGV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.36, ALogP 1.91, HBA 5, HBD 1, PSA 69.26, QED 0.86
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)CCC(=O)c3ccc(F)cc3)C2)cc1
InChIKey: GOKNNIONNXLTMB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.45, ALogP 3.9, HBA 4, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): Cn1c(CSCc2ccccc2Cl)nnc1SCC(=O)Nc1nccs1
InChIKey: RFFNHYPTXHTTLV-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 425.99, ALogP 4.09, HBA 8, HBD 1, PSA 72.7, QED 0.55