lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccc(F)cc1
InChIKey: ZUXSXKCZKCSOLM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 371.29, ALogP 3.59, HBA 4, HBD 2, PSA 84.27, QED 0.35
Compound (SMILES): CCC(=O)N(C)/C=C1\Sc2ccccc2C1=O
InChIKey: GRUBXNOZRDXRIR-FLIBITNWSA-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 247.32, ALogP 2.68, HBA 3, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC2
InChIKey: ZMTZGWGREAHCNN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 291.33, ALogP 2.87, HBA 5, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): O=C(Nc1cccs1)Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: XWCIBIFZBCTNSY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 308.23, ALogP 4.09, HBA 2, HBD 2, PSA 41.13, QED 0.49
Compound (SMILES): N#CCCN1CCN(C(=S)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1
InChIKey: NHNZOBIYJCPFDL-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 3722 nM (pChEMBL 5.429999828338623)
Descriptors: MW 394.33, ALogP 4.46, HBA 4, HBD 0, PSA 43.41, QED 0.72
Compound (SMILES): Cc1ccc(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)cc1
InChIKey: VGCCRZXXRGZIGD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.54, ALogP 5.88, HBA 6, HBD 2, PSA 66.91, QED 0.43
Compound (SMILES): CCn1nnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIKey: HHRQDEAHRXRERK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 306.35, ALogP 1.44, HBA 8, HBD 0, PSA 79.13, QED 0.61
Compound (SMILES): COc1ccc(-c2[nH]ncc2Oc2ccccc2OC)c(O)c1
InChIKey: FVDRIEZIALBMAQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.33, ALogP 3.59, HBA 5, HBD 2, PSA 76.6, QED 0.75
Compound (SMILES): Cn1c(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)nnc1-c1ccccc1
InChIKey: XSQXHRXJCIKADP-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 414.49, ALogP 5.11, HBA 6, HBD 1, PSA 72.95, QED 0.4
Compound (SMILES): COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OS(=O)(=O)c1ccccc1
InChIKey: SCHQSZIZNBCSEJ-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 470.51, ALogP 3.12, HBA 8, HBD 4, PSA 150.42, QED 0.3
Compound (SMILES): Cc1nc2ccccc2cc1OCc1ccccc1
InChIKey: QCEYXLPBTZCAKG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 249.31, ALogP 4.12, HBA 2, HBD 0, PSA 22.12, QED 0.7
Compound (SMILES): CC(C)CC1=NN2C(=N)/C(=C\c3coc4ccccc4c3=O)C(=O)N=C2S1
InChIKey: DCGYCKQJUCASPU-NYQGWRSHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.43, ALogP 3.46, HBA 6, HBD 1, PSA 99.09, QED 0.82
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(OCC(C)C)cc3)o2)cc1
InChIKey: FVBMVBGXWXJKQQ-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 324.38, ALogP 4.45, HBA 5, HBD 0, PSA 57.38, QED 0.67
Compound (SMILES): COC(=O)Nc1c(-c2ccccc2)nc2ccccn12
InChIKey: CCUUWTAPFGOYGQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 267.29, ALogP 3.18, HBA 4, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): Cc1cc(-c2nsc(=O)o2)c(S(C)(=O)=O)s1
InChIKey: FHHPCSYCWCIXAO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.35, ALogP 1.54, HBA 7, HBD 0, PSA 77.24, QED 0.83
Compound (SMILES): FC(F)(F)C1CCCN(c2nsc3ccccc23)C1
InChIKey: OKFHBSMARBUVJC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.32, ALogP 4.08, HBA 3, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): O=C(NC(=S)Nc1cccc(NC(=S)NC(=O)c2ccco2)n1)c1ccco1
InChIKey: WZDVCHXSFJSLPT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 415.46, ALogP 2.52, HBA 7, HBD 4, PSA 121.43, QED 0.48
Compound (SMILES): Cc1cc(-c2csc(NC(=O)c3ccc(O)nc3)n2)c(C)n1Cc1ccccc1
InChIKey: IVESBMVHBKDNPC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.5, ALogP 4.63, HBA 6, HBD 2, PSA 80.04, QED 0.51
Compound (SMILES): CCN(CC)P(=O)(Nc1ccc(C)cc1Br)c1ccc(N(C)C)cc1NC(=O)c1ccco1
InChIKey: VJWQCUZTRSLQCV-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 533.41, ALogP 5.94, HBA 4, HBD 2, PSA 77.82, QED 0.33
Compound (SMILES): Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2cccs2)c1
InChIKey: NPJJCSWNNUCIFL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.41, ALogP 3.55, HBA 3, HBD 2, PSA 61.96, QED 0.71
Compound (SMILES): C#CCSc1nnc(-c2sc(-c3ccccc3)nc2C)n1C
InChIKey: IJOYYGFIORIFJG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.45, ALogP 3.64, HBA 6, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)NCc1ccc2c(c1)OCO2
InChIKey: CESJYCBWFKONSK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.4, ALogP 2.87, HBA 7, HBD 1, PSA 86.48, QED 0.67
Compound (SMILES): COc1ccc(CCNc2oc(COc3ccccc3Cl)nc2C#N)cc1OC
InChIKey: FBPXJIMGABNPIR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.86, ALogP 4.45, HBA 7, HBD 1, PSA 89.54, QED 0.55
Compound (SMILES): COc1cc(S(=O)(=O)n2nnc3ccccc32)c(OC)cc1Cl
InChIKey: OYAORDJKGQUPNL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.79, ALogP 2.34, HBA 7, HBD 0, PSA 83.31, QED 0.72
Compound (SMILES): Oc1nc2ccc(Cl)cc2c(-c2ccccc2)c1SC(=S)N1CCCCC1
InChIKey: WOMJILJLYXUCTA-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 414.98, ALogP 6.12, HBA 4, HBD 1, PSA 36.36, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccncc3)C2)cc1Cl
InChIKey: SBWDODULRGKQPX-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 423.92, ALogP 2.46, HBA 5, HBD 1, PSA 88.6, QED 0.77
Compound (SMILES): Cl.c1ccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)cc1
InChIKey: GEAOOIVRFUJBPR-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 320.4, ALogP 3.96, HBA 5, HBD 2, PSA 59.07, QED 0.74
Compound (SMILES): Cn1c(C(=O)NCCC2=CCCCC2)cc2c(=O)n3ccccc3nc21
InChIKey: RQUTUHZADOXIRE-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 350.42, ALogP 2.81, HBA 5, HBD 1, PSA 68.4, QED 0.74
Compound (SMILES): CCNc1nc(C)c2cc(Br)c(=O)n(CC)c2n1
InChIKey: ANZAZFFINQEQTC-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 311.18, ALogP 2.31, HBA 5, HBD 1, PSA 59.81, QED 0.94
Compound (SMILES): CN(C)c1ccc(NC(=S)c2ccccn2)cc1
InChIKey: ZBJITVXQTCIXHW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 257.36, ALogP 2.94, HBA 3, HBD 1, PSA 28.16, QED 0.86
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nc2ccc(Br)cc12
InChIKey: LZLBRWWWEBHEDO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 318.13, ALogP 3.96, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CN(C)c1cccc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)c1
InChIKey: BYODQVDXQYGARU-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 374.44, ALogP 4.22, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2ccccc2)CC1
InChIKey: BEXJZKUDUSGFCP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Compound Profiling Methods: Strains expressing SCD1 or SCD5 as the sole desaturase, the human SCD1 and SCD5 genes were used to evaluate inhibition of SCD1/SCD5 using reduced growth as a surrogate for SCD inhibition. These yeast strains express human SCD1 or SCD5 from a plasmid harbored in a strain in which the yeast OLE1 gene is deleted.All compound profiling experiments were performed using the same basic protocol. Yeast were cultured using standard techniques in complete synthetic media lacking uracil and containing yeast nitrogen base supplemented with 2% (w/v) glucose (SD-Ura) Starter cultures were inoculated in 3 mL SD-Ura media containing 0.01% tween and 0.2 mM palmitoleic and oleic acid. Cultures were incubated overnight in a 30° C. shaker incubator (225 rpm). Saturated morning cultures were centrifuged, washed in SD-Ura media lacking TWEEN-20 and fatty acids, and then diluted 1:20 in fresh SD-Ura media also lacking TWEEN-20 and fatty acids. Cells were grown for 6 h to an  (optical density) of 0.4-0.8 at 30° C. with shaking.Compound stocks (10 mM in 100% DMSO) were arrayed into 384-round well, v-bottom polypropylene plates and diluted according to indicated dilution factors. Compound administration was performed in two separate steps. First, 15 μL of SD-Ura was dispensed into clear 384-well assay plates using a MULTIDROP Combi reagent dispenser. The diluted compound stock plates were then applied to the assay plates using an automated workstation (Perkin Elmer JANUS) outfitted with a 384-pin tool containing slotted pins that deliver 100 nL of compound. The cultures described above were centrifuged and washed with media lacking TWEEN-20 or oleic and palmitoleic acids. Cultures were then resuspended at a 2-fold concentrated  of 0.02 (final  of 0.0.01) in SD-Ura. 15 μL of diluted culture was then dispensed into the pinned assay plate to achieve 30 μL of the 1× culture (0.01) and a top drug concentration of 33.3 μM.After yeast delivery, assay plates were incubated under humidified conditions at 30° C. for 40 h. Yeast growth was monitored by reading the  of each well using a microplate reader (Perkin Elmer EnVision). Data were analyzed as follows. Raw data were processed by background subtracting and converting values to a percent of the nontreated condition for that strain [(EXP-0.035)/(DMSO-0.035)×100%].
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 377.4, ALogP 3.03, HBA 6, HBD 0, PSA 68.04, QED 0.7
Compound (SMILES): O=C(O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1
InChIKey: HBNOSXCFGXWLCL-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 445.29, ALogP 4.53, HBA 4, HBD 3, PSA 91.57, QED 0.51
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CCCC(=O)NCCCN3CCOCC3)C2=O)cc1
InChIKey: VDUBOQBUCQLZCK-JZJYNLBNSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 5914 nM (pChEMBL 5.230000019073486)
Descriptors: MW 477.65, ALogP 2.91, HBA 7, HBD 1, PSA 71.11, QED 0.3
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccccc3)c(C(=O)Nc3cccnc3)s2)c1
InChIKey: IHRKPLHOARWQRE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.48, ALogP 5.51, HBA 5, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): O=C1C(c2ccccc2)=C(N2CC2)c2ccccc21
InChIKey: CGEPCQCFEDJZSP-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 247.3, ALogP 3.07, HBA 2, HBD 0, PSA 20.08, QED 0.76
Compound (SMILES): O=C1CC(c2ccc3c(c2)OCO3)Sc2nc3ccccc3n21
InChIKey: AJFGMSMHTDAJIZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.36, ALogP 3.64, HBA 6, HBD 0, PSA 53.35, QED 0.68
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)N2CCc3ccccc32)cc1
InChIKey: UVCJXNUTOIAVMW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.53, ALogP 2.27, HBA 6, HBD 1, PSA 102.01, QED 0.59
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)C1c1ccc(F)cc1
InChIKey: IASZFBVEIXGSES-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 391.2, ALogP 3.47, HBA 4, HBD 1, PSA 70.5, QED 0.87
Compound (SMILES): Cc1ccc(-c2nc3cnccn3c2Nc2ccccc2)o1
InChIKey: PHISDJNUJWDWRN-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 290.33, ALogP 4.04, HBA 5, HBD 1, PSA 55.36, QED 0.62
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)/C=C/c1ccco1
InChIKey: XEPYTHOSCBAKGZ-FNORWQNLSA-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 373.43, ALogP 2.91, HBA 6, HBD 0, PSA 61.14, QED 0.35
Compound (SMILES): CCOC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3
InChIKey: KWLOBDLCNSIITM-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 316.34, ALogP 2.49, HBA 7, HBD 0, PSA 81.44, QED 0.63
Compound (SMILES): Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1CCc1ccccc1F
InChIKey: IWPOCNRXNKJCJZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.53, ALogP 2.61, HBA 7, HBD 2, PSA 98.3, QED 0.44
Compound (SMILES): COc1cccc(C2C(C#N)=C(C)N=C3CC(C)(C)CC(O)=C32)c1
InChIKey: GJQMKDPXGKZVCC-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 322.41, ALogP 4.66, HBA 4, HBD 1, PSA 65.61, QED 0.86
Compound (SMILES): Cc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)s1
InChIKey: AIWLEVNDQYKFRQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 388.53, ALogP 4.92, HBA 5, HBD 1, PSA 71.44, QED 0.75
Compound (SMILES): Br.c1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1
InChIKey: OQAUBKZYINMUOD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 254.36, ALogP 3.94, HBA 3, HBD 0, PSA 17.3, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)c2coc3ccc(O)c(CN4CCN(C)CC4)c23)cc1
InChIKey: KUTCXVUIOVBICM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.45, ALogP 3.43, HBA 5, HBD 1, PSA 56.92, QED 0.72
Compound (SMILES): C=CC#CC[N+]1(CC#Cc2ccccc2)CCOCC1.[Br-]
InChIKey: PRUYLMWBKURJLC-UHFFFAOYSA-M
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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 266.36, ALogP 2.07, HBA 1, HBD 0, PSA 9.23, QED 0.59
Compound (SMILES): c1ccc(CSc2cn3c(n2)CCC3)cc1
InChIKey: MVZRNZSNBHONEQ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 230.34, ALogP 3.12, HBA 3, HBD 0, PSA 17.82, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(-c3ccncc3)no2)cc1OC
InChIKey: WTOJPVYQSDMENI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.29, ALogP 2.82, HBA 6, HBD 0, PSA 70.27, QED 0.73
Compound (SMILES): O=C(c1ccc2ncsc2c1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: WCCBJFOUQYOCIL-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.42, ALogP 2.96, HBA 5, HBD 1, PSA 56.67, QED 0.78
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccncc1)N(Cc1ccccc1)Cc1ccco1
InChIKey: ZORGILHILZVDEA-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 402.5, ALogP 4.21, HBA 7, HBD 0, PSA 72.87, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(N)NC1c1ccc(OCc2ccc(C(=O)OC)cc2)cc1
InChIKey: OMGCEXFUZSETOU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 485.54, ALogP 3.99, HBA 8, HBD 2, PSA 112.24, QED 0.46
Compound (SMILES): O=C1C(c2ccncc2)N(CCC2=CCCCC2)C(=O)CN1C1CCCCC1
InChIKey: FIWLCMQMHSJMAX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.52, ALogP 4.02, HBA 3, HBD 0, PSA 53.51, QED 0.72
Compound (SMILES): Cc1nn2c(NCc3ccccn3)c3c(nc2c1-c1ccccc1)CCC3
InChIKey: UFGNAHYYMKJYSC-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 355.44, ALogP 4.2, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)NCC3CCCO3)cc2c1
InChIKey: SRQJHIMRIGFLRJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.31, ALogP 1.71, HBA 5, HBD 1, PSA 77.77, QED 0.87
Compound (SMILES): CN(C)c1ccc(N(C)C)cc1
InChIKey: CJAOGUFAAWZWNI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 164.25, ALogP 1.82, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)N3CCc4ccccc4C3)c2NC(=O)c2ccco2)cc1C
InChIKey: PMRTWNQDQNNTGP-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 = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.5, ALogP 4.53, HBA 5, HBD 1, PSA 80.37, QED 0.51
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)cc1-c1nn2c(-c3ccco3)nnc2s1
InChIKey: ZRCLVMZNYYATKC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.83, ALogP 5.33, HBA 7, HBD 0, PSA 69.36, QED 0.42
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc2sc(C)cc2c(=O)n1Cc1ccco1
InChIKey: BDCNQWTVMGCARM-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 406.49, ALogP 3.02, HBA 9, HBD 0, PSA 91.4, QED 0.25
Compound (SMILES): C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: ZESNJJBGEWLRGV-KAKWUFLPSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 414.32, ALogP 5.5, HBA 1, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): CCCc1cc(O)n2c(nc3ccccc32)c1C#N
InChIKey: TYCFULZPFDSKEC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 251.29, ALogP 3.02, HBA 4, HBD 1, PSA 61.32, QED 0.76
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1ccccc1
InChIKey: BRHZZEILTNZERC-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 282.35, ALogP 2.72, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIKey: YOXBCUUANKNBGM-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 542.06, ALogP 4.82, HBA 6, HBD 1, PSA 88.18, QED 0.39
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(C(=O)c2ccco2)c2cc3sc(=O)oc3c3ccccc23)cc1
InChIKey: FVXSWPYGLOZBBR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 495.53, ALogP 5.04, HBA 8, HBD 0, PSA 107.03, QED 0.32
Compound (SMILES): O=C(C1CCN(C2CC(=O)N(c3cccc(Cl)c3)C2=O)CC1)N1CCCC1
InChIKey: FULDNMQJYSHIOJ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 389.88, ALogP 2.31, HBA 4, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1
InChIKey: ACUJAZISLZNADN-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 371.39, ALogP 3.98, HBA 5, HBD 2, PSA 110.57, QED 0.54
Compound (SMILES): CCCCCCCCn1cnc2c(N)c(C)c(C)cc21
InChIKey: WRFSDGVWYLMDCA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 273.42, ALogP 4.6, HBA 3, HBD 1, PSA 43.84, QED 0.59
Compound (SMILES): NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1
InChIKey: WFUWWQRUDHNTGF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.32, ALogP 1.59, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CCN(Cc1ccncc1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1
InChIKey: VVDVOVLARAJGHX-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 12967 nM (pChEMBL 4.889999866485596)
Descriptors: MW 402.45, ALogP 2.1, HBA 4, HBD 1, PSA 65.54, QED 0.77
Compound (SMILES): COC(=O)/C(=C/c1c[nH]c2ccccc12)[N+](=O)[O-]
InChIKey: VPJPJUJKYXQNJD-WDZFZDKYSA-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 246.22, ALogP 1.96, HBA 4, HBD 1, PSA 85.23, QED 0.39
Compound (SMILES): Cn1c(OCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIKey: GHUSVRPZAJKLNX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 489.32, ALogP 3.1, HBA 9, HBD 0, PSA 89.51, QED 0.43
Compound (SMILES): Nc1nnc(SCCOc2cccc(Br)c2)s1
InChIKey: YGCZLBWHYOWFHO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.25, ALogP 3.05, HBA 6, HBD 1, PSA 61.03, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccc(Br)s1
InChIKey: MBRZVYFGTLVDNB-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 431.31, ALogP 4.29, HBA 6, HBD 1, PSA 85.34, QED 0.73
Compound (SMILES): CCN(CC)C(=O)c1c(C)nc(S)c(C#N)c1-c1ccco1
InChIKey: QHUNUQMWHATEHZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 315.4, ALogP 3.29, HBA 5, HBD 1, PSA 70.13, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C)cc2OC(F)F)cc1OC
InChIKey: RQVCQFIHOYZPQX-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 352.34, ALogP 4.26, HBA 4, HBD 2, PSA 68.82, QED 0.82
Compound (SMILES): Fc1ccc(CSc2nc3cc(Br)c[nH]c-3n2)cc1
InChIKey: ZNNKJRBVULVEPT-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 9627 nM (pChEMBL 5.019999980926514)
Descriptors: MW 338.21, ALogP 4.1, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CC(C)OC(=O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: LNWUPBXWYOANKB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.46, ALogP 3.33, HBA 4, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CCCCc1c(O)nc(SCC(=O)Nc2ccc3c(c2)CCC3)nc1O
InChIKey: NKYHYSLWBVXIHB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.48, ALogP 3.45, HBA 6, HBD 3, PSA 95.34, QED 0.51
Compound (SMILES): COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2
InChIKey: PKVPLCVGALGTGK-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 354.39, ALogP 2.72, HBA 8, HBD 2, PSA 92.76, QED 0.7
Compound (SMILES): O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1nc(-c2ccccc2Cl)cs1
InChIKey: APUMQUSQPPHSKN-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 522, ALogP 3.28, HBA 8, HBD 1, PSA 114.9, QED 0.47
Compound (SMILES): CC(=C1C(=O)c2ccccc2C1=O)N1CCc2ccccc2C1
InChIKey: PBZZESVJZKTUPX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 136.97 nM (pChEMBL 6.860000133514404)
Descriptors: MW 303.36, ALogP 3.4, HBA 3, HBD 0, PSA 37.38, QED 0.6