lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCC(CC=C)(CNC(=O)C(=O)Nc1cc(C)ccc1OC)c1ccc(OC)c(OC)c1
InChIKey: ZOTYZOROUVYZRD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 452.55, ALogP 4.17, HBA 5, HBD 2, PSA 85.89, QED 0.39
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccco2)cc1OC
InChIKey: DVWCXYWEHYORHG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.42, ALogP 3.47, HBA 7, HBD 1, PSA 102.1, QED 0.58
Compound (SMILES): CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2ccc3c(c2)OCO3)CC1C
InChIKey: NZKDPRKWLAHCIN-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 467.34, ALogP 2.95, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): CCn1nc(-c2ccccc2)c2nc3ccccc3nc21
InChIKey: WKXGDKXWDPBUFH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 274.33, ALogP 3.67, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc21
InChIKey: RMRYSPOQYWILQE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 348.34, ALogP 1.66, HBA 7, HBD 1, PSA 99.77, QED 0.77
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)ONC2=NCCCCC2)cc1
InChIKey: FAEQHCLVRHWFSZ-SDNWHVSQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.36, ALogP 2.62, HBA 6, HBD 1, PSA 83.71, QED 0.53
Compound (SMILES): Cc1cc(C)n2cc(COc3ccccc3)nc2n1
InChIKey: OXASCDBNBUXIRX-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 253.31, ALogP 2.93, HBA 4, HBD 0, PSA 39.42, QED 0.72
Compound (SMILES): CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccc(N(C)C)cc1
InChIKey: IWUJEXSCYGXFPP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 354.41, ALogP 2.98, HBA 5, HBD 2, PSA 73.91, QED 0.88
Compound (SMILES): CC(C)c1ccc(CN(C(=O)/C=C/c2ccco2)C2CCS(=O)(=O)C2)cc1
InChIKey: KEQZVWGAJISMRL-MDZDMXLPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 387.5, ALogP 3.63, HBA 4, HBD 0, PSA 67.59, QED 0.71
Compound (SMILES): c1ccn2c(SCc3ccc4c(c3)OCCO4)nnc2c1
InChIKey: JERCMROLIKHARP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.36, ALogP 2.79, HBA 6, HBD 0, PSA 48.65, QED 0.7
Compound (SMILES): CC(C)(C)C1(C)OC(=O)C(=Cc2ccc(OCC(=O)Nc3ccccc3)cc2)C(=O)O1
InChIKey: FKVKCUPDIBOPLY-RGEXLXHISA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 423.47, ALogP 3.95, HBA 6, HBD 1, PSA 90.93, QED 0.44
Compound (SMILES): CCOC(=O)CCCNC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: VRGMIFZZCVUMNZ-SOFGYWHQSA-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 363.37, ALogP 1.43, HBA 7, HBD 1, PSA 100.16, QED 0.4
Compound (SMILES): Cc1n[nH]c2c1C(c1cccnc1)N(c1ccc(Br)cc1)C2=O
InChIKey: MOGWLTMWNQFJDI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.22, ALogP 3.63, HBA 3, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)Nc3ccccc3OC)nc2c1
InChIKey: TXOYSPYWAFWUEW-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 483.55, ALogP 3.1, HBA 9, HBD 1, PSA 108.75, QED 0.3
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccc(F)cc3)N2C1=O
InChIKey: DMSRUJBXNPIECM-BVOOQYFDSA-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 567.62, ALogP 3.85, HBA 5, HBD 2, PSA 97.98, QED 0.35
Compound (SMILES): CCC(CC)c1nnc(NC(=O)Cc2cccs2)s1
InChIKey: MGNLRFMKYVMKJF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 295.43, ALogP 3.68, HBA 5, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): COc1cc(Nc2nc(SCC#N)nc3ccccc23)cc(OC)c1OC
InChIKey: BVORSZLOYXWNMU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.45, ALogP 4.01, HBA 8, HBD 1, PSA 89.29, QED 0.48
Compound (SMILES): Cc1cc(C(F)(F)F)n2nc(-c3cnn(C)c3C(F)(F)F)c(Br)c2n1
InChIKey: MIHIWLMZBXPEFW-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 428.13, ALogP 4.24, HBA 5, HBD 0, PSA 48.01, QED 0.55
Compound (SMILES): Cc1ccc(Nc2ccc(NCc3ccccc3)nn2)cc1C
InChIKey: ZSBMMNHQCUJYEZ-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 304.4, ALogP 4.45, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): CCc1ccc(CNC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)cc1
InChIKey: WUYXAZZQCASTDI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.9, ALogP 5.26, HBA 2, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): CCNc1nc(OCC)nc(N2CCC(Cc3ccccc3)CC2)n1
InChIKey: QGUTZVANCZOJNM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 341.46, ALogP 3.16, HBA 6, HBD 1, PSA 63.17, QED 0.83
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)c3cc(C)n(C)c3C)nc2c1
InChIKey: NRCLMCPBPJZHNZ-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 313.43, ALogP 3.8, HBA 4, HBD 1, PSA 50.68, QED 0.59
Compound (SMILES): CN(C)c1ccnc(N(Cc2ccccc2)Cc2ccccc2)c1C#N.Cl
InChIKey: CAEURPQUAPKVTN-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 342.45, ALogP 4.23, HBA 4, HBD 0, PSA 43.16, QED 0.67
Compound (SMILES): Cc1ccc(CNC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3F)c3ccccc32)cc1
InChIKey: VCWHAQDKDBHXOX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.54, ALogP 4.38, HBA 4, HBD 1, PSA 68.17, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(NC(=O)CSc3nnc4ccccn34)ns2)cc1
InChIKey: XUDWOHGJDRHKLK-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
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 = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.47, ALogP 2.99, HBA 9, HBD 1, PSA 94.3, QED 0.5
Compound (SMILES): C=C(Cl)COc1ccc2c(C)cc(=O)oc2c1
InChIKey: RWSOGXRLIXDZFL-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 250.68, ALogP 3.23, HBA 3, HBD 0, PSA 39.44, QED 0.79
Compound (SMILES): S=C(NC1CCCCC1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: KYBVUVYEFVLZDT-JXMROGBWSA-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 343.54, ALogP 3.52, HBA 2, HBD 1, PSA 18.51, QED 0.84
Compound (SMILES): CCS(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccccc1
InChIKey: JQOMFXLNIZTRGX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.52, ALogP 2.56, HBA 5, HBD 1, PSA 95.91, QED 0.8
Compound (SMILES): COC(=O)CC(NC(=S)NC(=O)c1ccccc1)c1ccc(Br)cc1
InChIKey: SPFRLMUNKIJDKL-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 421.32, ALogP 3.36, HBA 4, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): Cc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1
InChIKey: JWZDCGYLIRCGIQ-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 395.32, ALogP 3.27, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): C=CCN1C(=O)C(C)NC1=S
InChIKey: SWGXBUZJLLMBHI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 170.24, ALogP 0.28, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): N=C1N=C(N)c2cc3ccccc3cc21
InChIKey: JAWNWEKHDFBPSG-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 195.22, ALogP 1.88, HBA 2, HBD 2, PSA 62.23, QED 0.66
Compound (SMILES): CCN(C(=O)Cn1cnc2onc(-c3ccc(F)cc3)c2c1=O)c1ccc(OC)cc1
InChIKey: WJPKJEBUPNLDAA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.42, ALogP 3.25, HBA 7, HBD 0, PSA 90.46, QED 0.47
Compound (SMILES): O=C(Oc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccccc1
InChIKey: UNCGMOLATKJWAR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.39, ALogP 3.88, HBA 5, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): Cc1csc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1
InChIKey: UOWRRFTZKHJUDU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 397.55, ALogP 2.08, HBA 6, HBD 0, PSA 70.58, QED 0.72
Compound (SMILES): COc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccco1)=N2
InChIKey: SYWBATJPLOHMPT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.35, ALogP 3.63, HBA 7, HBD 1, PSA 102.26, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(N3CCCC3=O)cc2)CC1
InChIKey: MVIUVINLTAMHRB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.46, ALogP 2.78, HBA 4, HBD 0, PSA 53.09, QED 0.82
Compound (SMILES): Cc1cc(C)n(C(CC(=O)N2CCc3ccccc3C2)C(=O)O)n1
InChIKey: HOBXHCOEJMOCTR-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 327.38, ALogP 2.1, HBA 4, HBD 1, PSA 75.43, QED 0.93
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)Nc2nc(C)c(C)s2)nc1N
InChIKey: FMNRIZRBSYZAJO-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 367.46, ALogP 2.04, HBA 9, HBD 2, PSA 120.09, QED 0.45
Compound (SMILES): O=C1c2ccccc2C(=O)C2OC12
InChIKey: TVVRFUOKLKGUKT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 174.16, ALogP 0.83, HBA 3, HBD 0, PSA 46.67, QED 0.55
Compound (SMILES): Cc1cc(-c2ccccc2)n(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)n1
InChIKey: FJXOYEYLBAMSLY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.51, ALogP 3.6, HBA 6, HBD 0, PSA 67.15, QED 0.5
Compound (SMILES): Cc1cc(C(=O)CSc2nc(N)cc(O)n2)c(C)n1-c1cccc(F)c1
InChIKey: BTWQWUYSAAVXPX-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 372.43, ALogP 3.29, HBA 7, HBD 2, PSA 94.03, QED 0.41
Compound (SMILES): CC1=CC=CN2C1=NC(=O)CC2(C)C(=O)N(CC(=O)NC1CCCC1)c1ccccc1C
InChIKey: FWSBLHODBQUIFG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.54, ALogP 3.25, HBA 4, HBD 1, PSA 82.08, QED 0.77
Compound (SMILES): O=C1c2ccccc2NC(c2cnc3ccccc3n2)N1O
InChIKey: KQTRFZPOCHAMMM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 292.3, ALogP 2.59, HBA 5, HBD 2, PSA 78.35, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(c2ccc(F)cc2)c2ccco2)cc1
InChIKey: IHZQFSMUJTTZOK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.45, ALogP 4.23, HBA 3, HBD 1, PSA 59.31, QED 0.67
Compound (SMILES): COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccccc4)C(=O)N(c4cccc(Br)c4)C(=O)N23)cc1
InChIKey: ZSLCUHBBYMGQAY-WRZBRUQPSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13700 nM (pChEMBL 4.86299991607666)
Descriptors: MW 616.51, ALogP 5.36, HBA 5, HBD 0, PSA 87.23, QED 0.28
Compound (SMILES): COC(=O)/C(=C1/Oc2cc(C)oc(=O)c2S1)C(F)(F)F
InChIKey: SLLBSUNKCIFVCJ-UXBLZVDNSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 308.23, ALogP 2.38, HBA 6, HBD 0, PSA 65.74, QED 0.59
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)NCCc4ccc(Cl)cc4)cc32)c1
InChIKey: PYFQPEBGAXHDBN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 559.09, ALogP 5.92, HBA 4, HBD 1, PSA 83.55, QED 0.32
Compound (SMILES): CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: GPVXIJOQCXDNIU-BOPFTXTBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.83, ALogP 4.8, HBA 5, HBD 2, PSA 120.41, QED 0.54
Compound (SMILES): CCCCn1c(N)c(Sc2ccc(C)cc2)c(=O)[nH]c1=O
InChIKey: BRTRHNYBXMPWHT-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 305.4, ALogP 2.38, HBA 5, HBD 2, PSA 80.88, QED 0.89
Compound (SMILES): N=C(NOC(=O)C1CCCCC1)c1ccccn1
InChIKey: RGUBZOCFUPLIRW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 247.3, ALogP 2.04, HBA 4, HBD 2, PSA 75.07, QED 0.48
Compound (SMILES): CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: DPNBUKRFTCAFTE-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 419.52, ALogP 1.98, HBA 4, HBD 0, PSA 60.93, QED 0.69
Compound (SMILES): COc1ccc(-c2cn3c([n+]2-c2ccc(C)cc2)CCCCC3)cc1.[Br-]
InChIKey: COZRGJNEHDZDMA-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 3533.8 nM (pChEMBL 5.449999809265137)
Descriptors: MW 333.46, ALogP 4.48, HBA 2, HBD 0, PSA 18.04, QED 0.65
Compound (SMILES): O=C1/C(=C\c2cccs2)N=C(c2cccs2)N1Nc1ccccc1
InChIKey: VTBVJCRDJRPHLQ-NTCAYCPXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.46, ALogP 4.47, HBA 5, HBD 1, PSA 44.7, QED 0.71
Compound (SMILES): O=C(NC(=S)NNC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(F)cc1
InChIKey: IXRUHKBVDMDINP-CABCVRRESA-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 357.41, ALogP 2.26, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): O=C(CSc1ccccc1Cl)c1ccco1
InChIKey: CAIJMQVNCIGSRZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.72, ALogP 3.91, HBA 3, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): CCn1c(/C=C2/C(=O)N(C)c3ccccc32)nc2ccccc2c1=O
InChIKey: SOBQACHTACGHKY-NTCAYCPXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 2.93, HBA 4, HBD 0, PSA 55.2, QED 0.68
Compound (SMILES): Nc1ccccc1SCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIKey: UCBXAOGBDJKMDJ-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 318.35, ALogP 3.34, HBA 6, HBD 1, PSA 87.62, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc2sc(SCc3nc4ccccn4c3Br)nc2c1
InChIKey: NVQGTACPBQTPCM-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 421.3, ALogP 4.91, HBA 7, HBD 0, PSA 73.33, QED 0.27
Compound (SMILES): NC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(Br)o1
InChIKey: TUPOAJAVVZVLFC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.21, ALogP 2.27, HBA 4, HBD 3, PSA 97.36, QED 0.72
Compound (SMILES): CCOc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccco1
InChIKey: TZKNJFPPPUUFLR-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 348.4, ALogP 4.45, HBA 4, HBD 1, PSA 54.71, QED 0.72
Compound (SMILES): Cc1cc(O)nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1
InChIKey: QCWYTVYOKKNUGB-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 422.53, ALogP 2.4, HBA 7, HBD 2, PSA 112.49, QED 0.54
Compound (SMILES): O=C(OCC(=O)N1CCCc2ccccc21)c1cncc(Br)c1
InChIKey: ZVVPSMNASCKFBK-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 375.22, ALogP 2.98, HBA 4, HBD 0, PSA 59.5, QED 0.77
Compound (SMILES): O=C(Nc1nnc(C2CCCCC2)s1)c1ccco1
InChIKey: SBHIZIZLGXXVTL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.35, ALogP 3.43, HBA 5, HBD 1, PSA 68.02, QED 0.93
Compound (SMILES): O=C(Nc1ccc(-n2cnnn2)cc1)c1cn2ccccc2n1
InChIKey: ZNESDUXEMAVHRI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.3, ALogP 1.56, HBA 7, HBD 1, PSA 90, QED 0.62
Compound (SMILES): COc1c(Cl)cc(Cl)cc1/C=C/C(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: XSTGOLXPXOQCTD-RMKNXTFCSA-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 432.33, ALogP 6.21, HBA 4, HBD 1, PSA 55.4, QED 0.37
Compound (SMILES): COc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4cccc5nonc45)C3)sc2c1
InChIKey: UMNOJRHZECLBNH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 473.54, ALogP 2.88, HBA 9, HBD 1, PSA 127.52, QED 0.47
Compound (SMILES): O=C(CCS(=O)(=O)c1cccc2nonc12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: DBKOFNJEFKADGJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.45, ALogP 1.87, HBA 7, HBD 0, PSA 96.61, QED 0.62
Compound (SMILES): Cc1cccc2c1N(Cc1ccccc1OCCC(C)C)C(=O)C2=O
InChIKey: RDMKTRUHFQRQEF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.42, ALogP 4.15, HBA 3, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1
InChIKey: SVDXQFQBWNSTSY-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 384.46, ALogP 2.61, HBA 5, HBD 0, PSA 70.83, QED 0.65
Compound (SMILES): CCN(CC)C(=O)c1sc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(C(=O)OC)c1C
InChIKey: QVFXXOKSIDZVDT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 580.65, ALogP 5.92, HBA 8, HBD 1, PSA 101.49, QED 0.19
Compound (SMILES): O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1cccc(F)c1
InChIKey: XBPKJDHTJLWASX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 426.52, ALogP 4.46, HBA 5, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): COC(=O)C1=C(C)N(c2cccc3ccccc23)C(=O)C1
InChIKey: QZANMOLNKIESNI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.31, ALogP 3.02, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1c(O)nc2sccn2c1=O
InChIKey: KHMCSOAXMBMWQA-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 345.34, ALogP 1.12, HBA 8, HBD 2, PSA 102.16, QED 0.74
Compound (SMILES): Cc1ccc(-n2nnnc2Sc2nc([N+](=O)[O-])nn2C)c(C)c1
InChIKey: CTPWWHGJMRNGPD-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 39638 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.35, ALogP 1.47, HBA 10, HBD 0, PSA 117.45, QED 0.52
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)n3ccc(C)n3)cc2c1
InChIKey: ZCSWXQGFBBXYKW-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 284.27, ALogP 2, HBA 6, HBD 0, PSA 74.33, QED 0.67
Compound (SMILES): Cn1c(NC(=O)C2c3ccccc3Oc3ccccc32)cc(=O)n(C)c1=O
InChIKey: SGIASCCTFOWOLZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.37, ALogP 1.96, HBA 6, HBD 1, PSA 82.33, QED 0.75
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3cccc4c(C(=O)O)ccc(c34)C2=O)cc1
InChIKey: OGCKXYFATMHUQP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 361.31, ALogP 3.04, HBA 4, HBD 2, PSA 111.98, QED 0.69
Compound (SMILES): Cc1ccc(NC(S)=NCCc2c[nH]c3ccccc23)cc1
InChIKey: HGMZLLBDBHCMRL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.44, ALogP 4.42, HBA 1, HBD 3, PSA 40.18, QED 0.37
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIKey: UAYWAOYDBADJGZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.53, ALogP 4.64, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): O=C(Oc1ccccc1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIKey: VTBDTIPPCXUWQW-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.48, ALogP 3.63, HBA 5, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): Cc1ccc(-n2c3c(cc(C(=O)NC4CCSC4=O)c2=O)C(=O)CC(C)(C)C3)cc1
InChIKey: XFUCGEALYDLJRD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.52, ALogP 3.06, HBA 6, HBD 1, PSA 85.24, QED 0.82
Compound (SMILES): COc1ccc(Cn2c(C)nc3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIKey: QWAHJGASLBQDNO-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3610 nM (pChEMBL 5.441999912261963)
Descriptors: MW 325.32, ALogP 2.67, HBA 6, HBD 0, PSA 87.26, QED 0.54
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)c1ccc(O)cc1O
InChIKey: JELSOITVJDFTAS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.35, ALogP 2.05, HBA 8, HBD 2, PSA 101.13, QED 0.55
Compound (SMILES): N#Cc1c(SCC(=O)Nc2nccs2)sc2c(O)cc(O)nc12
InChIKey: BBKMULMXGAODRE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.43, ALogP 2.77, HBA 9, HBD 3, PSA 119.13, QED 0.61
Compound (SMILES): C/C(C/C(C)=C1/SC(=S)NC1=O)=C1\SC(=S)NC1=O
InChIKey: WCTMKYSKFWOZEY-YDFGWWAZSA-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 330.48, ALogP 2.22, HBA 6, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): Cc1cc(C)n2nc(-c3ccsc3-n3c(C)ccc3C)cc2n1
InChIKey: AXANTWANGWJXGU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.44, ALogP 4.48, HBA 5, HBD 0, PSA 35.12, QED 0.55