lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1(C(F)(F)F)NC(=O)N(Cc2ccco2)C1=O)c1cccs1
InChIKey: RVRBPFFTBVKWAD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 373.31, ALogP 2.08, HBA 5, HBD 2, PSA 91.65, QED 0.8
Compound (SMILES): CCn1ccnc1CN(C)Cc1cn(-c2ccc(C)cc2)nc1-c1cccc(C)c1
InChIKey: JKBNVHANVPUPKE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 399.54, ALogP 5, HBA 5, HBD 0, PSA 38.88, QED 0.44
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ncccn2)CC1
InChIKey: NBKXNQXSPSYIFA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.51, ALogP 1.71, HBA 9, HBD 1, PSA 105.58, QED 0.58
Compound (SMILES): CCNc1nc(NC(C)C)nc(N(C#N)CCOc2ccc(Cl)cc2Cl)n1
InChIKey: IZEPKWIQFLJWDU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.31, ALogP 3.8, HBA 8, HBD 2, PSA 98.99, QED 0.48
Compound (SMILES): Oc1ccc(-c2nccc(-c3ccc(F)cc3)n2)cc1
InChIKey: HGITVHMCPFGLLQ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 266.28, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2ccncc2)C1c1ccccc1F)c1ccc2c(c1)OCCO2
InChIKey: OCAPOSCPMFRKID-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) 
Measurement: IC50  32451 nM (pChEMBL 4.488999843597412)
Descriptors: MW 446.43, ALogP 3.77, HBA 6, HBD 1, PSA 88.96, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NCCc2cn3ccc(C)cc3n2)cc1
InChIKey: PFKYMTPEDQJITR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.37, ALogP 2.62, HBA 4, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2ccccc2C)c1C
InChIKey: RCMRMZPTBHCHIQ-BOPFTXTBSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  28654 nM (pChEMBL 4.543000221252441)
Descriptors: MW 350.42, ALogP 3.36, HBA 4, HBD 1, PSA 60.33, QED 0.68
Compound (SMILES): Cc1nc(NC(=O)C2CCCC2)sc1Cc1ccc2c(c1)OCO2
InChIKey: TZNDNONHEQLNCD-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 344.44, ALogP 3.9, HBA 5, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1cccc(F)c1
InChIKey: NQLNECHOMGNZQV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.31, ALogP 3.32, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CCCCOC(=O)Cn1c(-c2ccccc2)nc2ccccc2c1=O
InChIKey: HPHKCILYDJXWKE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 336.39, ALogP 3.41, HBA 5, HBD 0, PSA 61.19, QED 0.51
Compound (SMILES): COCCn1c(SCc2nc3ccccc3s2)nc2ccccc21
InChIKey: LSWZAQXATQQUJS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.49, ALogP 4.58, HBA 6, HBD 0, PSA 39.94, QED 0.47
Compound (SMILES): COc1ccc(C2c3sc(O)nc3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1
InChIKey: MSTJOPBPZBIPGP-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 424.5, ALogP 3.65, HBA 7, HBD 1, PSA 79.73, QED 0.65
Compound (SMILES): CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: DQKXQKDNAJLVID-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 458.9, ALogP 3.24, HBA 6, HBD 2, PSA 110.8, QED 0.46
Compound (SMILES): Cc1c(N=C2C=C(Br)C(=O)C(Br)=C2)c(=O)n(-c2ccccc2)n1C
InChIKey: LPJOHGLVGBBLNU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  82480 nM (pChEMBL 4.084000110626221)
Descriptors: MW 451.12, ALogP 3.7, HBA 5, HBD 0, PSA 56.36, QED 0.65
Compound (SMILES): Cc1ccc(-n2nc3c(N4CCC(C(=O)NCc5ccccc5C)CC4)nnc(C)c3c2C)cc1
InChIKey: IHNMINOHGAOVFN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 468.61, ALogP 4.58, HBA 6, HBD 1, PSA 75.94, QED 0.46
Compound (SMILES): CC(=O)CC(c1ccccc1)C1(Cl)C(=O)c2ccccc2C1=O
InChIKey: OWRBRNJMOKYORB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.78, ALogP 3.81, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): CCC(C)c1ccc(N2C(=O)NC(=O)/C(=C/c3cccn3CCOc3ccc(C)cc3)C2=O)cc1
InChIKey: QHPNSYORODDNQJ-BWAHOGKJSA-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 471.56, ALogP 5.06, HBA 5, HBD 1, PSA 80.64, QED 0.37
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)c4ccccc4)c3)cc2s1
InChIKey: MATTULYPHMHDCH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 471.99, ALogP 5.34, HBA 5, HBD 1, PSA 79.37, QED 0.43
Compound (SMILES): COc1ccc(Nc2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)s2)cc1
InChIKey: VSZFERWSTRPZMI-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 432.48, ALogP 4.36, HBA 10, HBD 1, PSA 108.64, QED 0.33
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccn2-c2nccs2)CC1
InChIKey: WEUCOGAOZHFURB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92458 nM (pChEMBL 4.033999919891357)
Descriptors: MW 409.56, ALogP 4.32, HBA 6, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccn2)Cc2ccco2)cc1
InChIKey: FZUQPZQXWWKKFW-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 463.58, ALogP 3.1, HBA 6, HBD 0, PSA 100.79, QED 0.46
Compound (SMILES): COc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(Cl)cc2)ccc1O
InChIKey: MJZCHUYGOTXWQZ-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.79, ALogP 3.16, HBA 5, HBD 4, PSA 107.89, QED 0.54
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc2ccccc2c1)OCc1csc(-c2ccccc2)n1
InChIKey: FYKUUSGGOBFECE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.53, ALogP 3.99, HBA 6, HBD 1, PSA 85.36, QED 0.44
Compound (SMILES): Cc1ccc(-c2nc(CN(Cc3cnn(C)c3)C(C)C)c(C)o2)o1
InChIKey: VYNCDGSFMVMHAE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.42, ALogP 3.7, HBA 6, HBD 0, PSA 60.23, QED 0.69
Compound (SMILES): Cc1ccc(Cl)cc1N=C(S)Nc1ccc(OC(F)F)cc1C
InChIKey: CZSQFHSPHWYEQQ-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 356.83, ALogP 5.59, HBA 2, HBD 2, PSA 33.62, QED 0.43
Compound (SMILES): CCOC(=O)c1sc(Nc2nc3c(OC)cccc3s2)nc1C
InChIKey: KBAYCBZZPYXSES-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 349.44, ALogP 3.99, HBA 8, HBD 1, PSA 73.34, QED 0.7
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)Nc3ccc(CC)cc3)nc3nnc(C)c-3c2N)cc1
InChIKey: AALGZBHFAARPGJ-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 462.58, ALogP 4.35, HBA 8, HBD 2, PSA 107.95, QED 0.3
Compound (SMILES): CCOc1ccc(-n2nnnc2-c2nc3ccccc3s2)cc1
InChIKey: HIGQBYWQSGFTTR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 323.38, ALogP 3.34, HBA 7, HBD 0, PSA 65.72, QED 0.58
Compound (SMILES): COCCN1CCc2nc(S)nc(O)c2C1
InChIKey: KJDHAKQDXWRNMB-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 241.32, ALogP 0.48, HBA 6, HBD 2, PSA 58.48, QED 0.6
Compound (SMILES): COc1cc(C2CC(=O)N3CN(Cc4ccccc4)CSC3=C2C#N)ccc1OCc1ccccc1
InChIKey: LZLBQWNYNRVULB-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 = 1990.5 nM (pChEMBL 5.699999809265137)
Descriptors: MW 497.62, ALogP 5.49, HBA 6, HBD 0, PSA 65.8, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cnc(N3CCN(c4ccccn4)CC3)c3ccccc23)c(Br)c1
InChIKey: QWBFAUCUEXJUCI-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 502.42, ALogP 5.28, HBA 5, HBD 1, PSA 61.36, QED 0.41
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2c(Cl)cccc2Cl)=NO1
InChIKey: IYAAQUIXTCCGES-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 485.21, ALogP 5.84, HBA 3, HBD 1, PSA 50.69, QED 0.55
Compound (SMILES): N#CC1=C(N2CCCCC2)c2cc3c(n2C1=O)CCCC3
InChIKey: ZPYOXTGXNWDWLA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.36, ALogP 2.74, HBA 4, HBD 0, PSA 49.03, QED 0.79
Compound (SMILES): O=C(COC(=O)CCc1c[nH]c2ccccc12)NC(c1ccccc1)c1ccccc1
InChIKey: FCDVEIYVCLTVAM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.49, ALogP 4.55, HBA 3, HBD 2, PSA 71.19, QED 0.42
Compound (SMILES): Cc1ccccc1N1C(=O)Cc2ccccc2C1=O
InChIKey: REPHEHVXUKWHFV-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 251.29, ALogP 2.72, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): Cc1c(NN=C2C(=O)NC(=O)NC2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: JPVFENGITRSCHV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 342.32, ALogP -0.38, HBA 8, HBD 3, PSA 126.59, QED 0.66
Compound (SMILES): CC(=O)c1ccc(Nc2cc(C)nc3c(C)cc(C)cc23)cc1
InChIKey: LBNKQGYYGRTRRD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.39, ALogP 5.11, HBA 3, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): CC(C)[C@H](N)c1nnc(SC/C=C/c2ccccc2)o1.Cl
InChIKey: AAHBVAOSMBHHMR-MYUUFBJNSA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 289.4, ALogP 3.53, HBA 5, HBD 1, PSA 64.94, QED 0.82
Compound (SMILES): CC(NC(=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2)(C(F)(F)F)C(F)(F)F
InChIKey: RQRJKOKZSFDJAQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.36, ALogP 5.01, HBA 3, HBD 1, PSA 50.8, QED 0.65
Compound (SMILES): NC1=NC[C@H](Cc2ccccc2)N1CCCCC1CCCCC1
InChIKey: MEXGMLWAANLVSU-IBGZPJMESA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 313.49, ALogP 3.98, HBA 3, HBD 1, PSA 41.62, QED 0.77
Compound (SMILES): Cc1ccc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCC2)c2ccc(O)cc2)cc1C
InChIKey: RHYJQGHXRLBDNI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.47, ALogP 6.22, HBA 5, HBD 2, PSA 82.53, QED 0.41
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ncc(Cl)cc1Cl
InChIKey: WVQYPEFJZNHSQD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.28, ALogP 4.09, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCOCC1
InChIKey: CLXOTAHVFMXYCY-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 473.58, ALogP 3.65, HBA 7, HBD 2, PSA 96.97, QED 0.54
Compound (SMILES): COc1cc2c(cc1NC(=O)C(C)OC(=O)C1CC(=O)N(Cc3ccco3)C1)oc1ccccc12
InChIKey: YNZOBJKJPFTATR-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 476.49, ALogP 4.11, HBA 7, HBD 1, PSA 111.22, QED 0.4
Compound (SMILES): Cc1cccc(-n2c(S)nnc2-c2csc(C(C)C)c2)c1
InChIKey: JMYWQTYBHNGTSJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.47, ALogP 4.72, HBA 5, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1
InChIKey: QDOZPRDERBQTNI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.45, ALogP 3.62, HBA 4, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1CNc1nc2ccccc2[nH]1
InChIKey: PHXOGHJCYJBTPQ-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  487.83 nM (pChEMBL 6.311999797821045)
Descriptors: MW 308.17, ALogP 4.19, HBA 3, HBD 3, PSA 60.94, QED 0.68
Compound (SMILES): Cc1cccc(OCC(=O)N2CCC(N3CCCCCC3)CC2)c1
InChIKey: KFJWLROMWAUXAI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.47, ALogP 3.24, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NC3CCCCC3)nc(=O)n1CC2
InChIKey: QQPRDIQDXNEMGZ-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 355.44, ALogP 3.23, HBA 6, HBD 1, PSA 65.38, QED 0.91
Compound (SMILES): Oc1nncc2c3ccccc3n(Cc3ccccc3F)c12
InChIKey: AZCNAEDDXWQMFY-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 293.3, ALogP 3.48, HBA 4, HBD 1, PSA 50.94, QED 0.62
Compound (SMILES): Sc1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: GPUXECUHNGRYMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.33, ALogP 3.22, HBA 4, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): CCOc1ccccc1Oc1coc2cc(OC)ccc2c1=O
InChIKey: KKYRVIUNXHOMFK-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.32, ALogP 3.99, HBA 5, HBD 0, PSA 57.9, QED 0.71
Compound (SMILES): Cc1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccc(Br)cc3)sc2c1
InChIKey: LBIRYDZOCOFCRU-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 493.4, ALogP 4.47, HBA 7, HBD 1, PSA 85.36, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1)Nc1cccn(Cc2ccccc2)c1=O
InChIKey: MVHHAVPGNLBAEC-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 333.39, ALogP 3.22, HBA 3, HBD 2, PSA 63.13, QED 0.75
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1nc[nH]n1
InChIKey: QVZPKXCYGGLMQN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.39, ALogP 2.31, HBA 5, HBD 3, PSA 116.84, QED 0.63
Compound (SMILES): CCC(=O)n1nc(-c2ccco2)nc1SCc1ccccc1
InChIKey: LIALMAGRHCVZFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.38, ALogP 3.88, HBA 6, HBD 0, PSA 60.92, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)NC23CC4(C)CC(C)(CC(C)(C4)C2)C3)cc1
InChIKey: QJFZYKBVFUUYJL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.48, ALogP 4.96, HBA 2, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): CCCN1C(=O)/C(=C/c2c(N3CCNC(=O)C3CC(=O)OC)nc3c(C)cccn3c2=O)SC1=S
InChIKey: WCWVQRAZJHFABI-WJDWOHSUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 68080 nM (pChEMBL 4.170000076293945)
Descriptors: MW 515.62, ALogP 1.48, HBA 10, HBD 1, PSA 113.32, QED 0.35
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: ZNFKNZVAJXOYBD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 464.54, ALogP 1.29, HBA 6, HBD 2, PSA 125.12, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)c2ccc(F)cc2)cc1
InChIKey: SQNZHMVKRGDDNK-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 11320 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.36, ALogP 3.18, HBA 3, HBD 0, PSA 51.21, QED 0.8
Compound (SMILES): Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)Nc1nccs1)c1ccc(C(C)C)cc1
InChIKey: CXIRTOVBQOSMCT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.59, ALogP 3.45, HBA 7, HBD 1, PSA 97.19, QED 0.6
Compound (SMILES): O=C(CCc1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: YSUBAKMTZJCMPW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.31, ALogP 2.62, HBA 5, HBD 1, PSA 85.13, QED 0.67
Compound (SMILES): CCOC(=O)C(NC(=O)NC1CCCCC1)(c1ccccc1)C(F)(F)F
InChIKey: JRPJWBONPNEUHJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 372.39, ALogP 3.64, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ncccn2)C1c1ccc(Cl)c(Cl)c1)c1ccco1
InChIKey: NKGGHGSTFRZLCN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 416.22, ALogP 4.16, HBA 6, HBD 1, PSA 96.53, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cc2ccccc2o1
InChIKey: RRKYWGLANDBWCT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 376.37, ALogP 4.54, HBA 5, HBD 2, PSA 93.71, QED 0.53
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc(-c3cc(C)ccc3O)[nH]n2)c1
InChIKey: XWEZGSVWAGSGLC-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 353.38, ALogP 3.36, HBA 5, HBD 3, PSA 96.47, QED 0.65
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1
InChIKey: HVXDPWWYCPFDLH-VMPITWQZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.45, ALogP 0.98, HBA 6, HBD 5, PSA 150.31, QED 0.22
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O
InChIKey: IVUXOGXMJYPDKV-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 346.45, ALogP 2.11, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CCOC(=O)c1c(N)n(CC(C)NC(=O)C2CC2)c2nc3ccccc3nc12
InChIKey: JVXIKAAFGBNNEZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.44, ALogP 2.26, HBA 7, HBD 2, PSA 112.13, QED 0.63
Compound (SMILES): CCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1
InChIKey: RRSKMSANYZGFTF-MOSHPQCFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 464.5, ALogP 5.43, HBA 8, HBD 1, PSA 115.61, QED 0.09
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2OC(F)(F)C(F)F)cc1
InChIKey: XFJSVRIEVYTNFS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.38, ALogP 3.43, HBA 4, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): CCCn1cc(S(=O)(=O)CC(=O)NC2CCCCC2)c2ccccc21
InChIKey: BJKPZAAPNDQKAU-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 362.5, ALogP 3.27, HBA 4, HBD 1, PSA 68.17, QED 0.86
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(OCCCNCC(C)O)c1.O=C(O)C(=O)O
InChIKey: VQSDGGPLHHUAHI-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.31, ALogP 1.64, HBA 5, HBD 2, PSA 84.63, QED 0.43
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccco1
InChIKey: DOAPLGRETNKNNZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 304.31, ALogP 3.27, HBA 5, HBD 1, PSA 72.95, QED 0.63
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCSCc2ccco2)cc1
InChIKey: TUSUOBIRGVLMEJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.58, ALogP 3.91, HBA 5, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCCc2ccccc21
InChIKey: ZKOOSEKUIZQMKP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.5, ALogP 3.07, HBA 3, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): Cc1csc2nc(CNC(=O)CCC(=O)O)cn12
InChIKey: SWXVHOMXUBDPGH-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 267.31, ALogP 1.19, HBA 5, HBD 2, PSA 83.7, QED 0.85
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)OCc1ccccc1
InChIKey: GZKMUQYTBPGZSN-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 434.52, ALogP 4.01, HBA 5, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N1c3ccccc3SC21
InChIKey: HWSNFTAZAWDKIW-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 299.35, ALogP 3.47, HBA 4, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): CCCCNc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]
InChIKey: KBKNKPRDTRWITD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.26, ALogP 3.02, HBA 5, HBD 1, PSA 98.31, QED 0.48
Compound (SMILES): O=C(OCc1ccccc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: OSXSLUSBPKFNQZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 356.38, ALogP 4.76, HBA 5, HBD 0, PSA 65.22, QED 0.48
Compound (SMILES): COc1cc(C=O)ccc1OCc1cccc(Br)c1
InChIKey: YWDKLAJVJRMZCI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.17, ALogP 3.85, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(C)n1C1CC1
InChIKey: NTEWMWDVWNCUSL-WOJGMQOQSA-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 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 363.42, ALogP 3.1, HBA 4, HBD 1, PSA 71.41, QED 0.67
Compound (SMILES): CC(C)/C=C1\CC/C(=C\c2ccc(N(C)C)cc2)C1=O
InChIKey: WPDRUGWTCLPNBA-JOBJLJCHSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.39, ALogP 4.08, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC1CCN(S(=O)(=O)c2cccc(C(=O)N(Cc3ccccc3)c3ccccn3)c2)CC1
InChIKey: BZIKGKIQSYLQQL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.58, ALogP 4.35, HBA 4, HBD 0, PSA 70.58, QED 0.56
Compound (SMILES): N=C(N)Cc1ccccc1Sc1ccccc1.O=C(O)/C=C\C(=O)O
InChIKey: GXELJWIVEINJIV-BTJKTKAUSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 242.35, ALogP 3.32, HBA 2, HBD 2, PSA 49.87, QED 0.64
Compound (SMILES): Cc1cc(C(=O)CSc2nc3ccccc3[nH]2)c(C)n1CC1CCCO1
InChIKey: WFOQUMSMZJAUFC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y1 (NPY-Y1). (Class of assay: confirmatory) [Related pubchem assays: 1040, 1255, 1254 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 369.49, ALogP 4.14, HBA 5, HBD 1, PSA 59.91, QED 0.52
Compound (SMILES): Cc1ccc2nc(O)c3cc(C(=O)N(C)Cc4ccco4)sc3c2c1
InChIKey: WTWMZKNQPQDAHM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.42, ALogP 4.33, HBA 5, HBD 1, PSA 66.57, QED 0.6
Compound (SMILES): N=C(NOC(=O)COc1ccc(Br)cc1Cl)c1ccncc1
InChIKey: PZAODWFSPUCPHP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.62, ALogP 2.95, HBA 5, HBD 2, PSA 84.3, QED 0.48
Compound (SMILES): CCN=C(S)Nc1cccc(S(=O)(=O)Nc2ccccc2OC)c1
InChIKey: WOJCMHWAJNPIFR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.48, ALogP 3.21, HBA 4, HBD 3, PSA 79.79, QED 0.42
Compound (SMILES): CCc1ccc2nc(O)c(CN(CCO)C(=O)NCc3ccccc3)cc2c1
InChIKey: QVPPFYCAVKBVQL-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 379.46, ALogP 3.21, HBA 4, HBD 3, PSA 85.69, QED 0.59
Compound (SMILES): Cc1cccc(OCc2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)c1
InChIKey: YSYWZRHDULNCLD-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 396.49, ALogP 5.05, HBA 5, HBD 0, PSA 52.31, QED 0.49
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1
InChIKey: GYAFDAIOPPDEHF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.47, ALogP 2.28, HBA 7, HBD 1, PSA 114.63, QED 0.65