lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C)c3C2c2ccc(OC)c(OC)c2)cc1
InChIKey: PHPWDBPNYJMORL-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 421.45, ALogP 3.66, HBA 6, HBD 1, PSA 93.75, QED 0.61
Compound (SMILES): CCN(CC)c1ccc(-c2nnc(S)n2-c2ccccc2C)cc1
InChIKey: XAJRGLUHUADUFU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.48, ALogP 4.38, HBA 5, HBD 1, PSA 33.95, QED 0.7
Compound (SMILES): CCc1cc(=O)oc2cc(OC(C)C(=O)O)c(Cl)cc12
InChIKey: WSENSGWXVHWIOS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.71, ALogP 2.86, HBA 4, HBD 1, PSA 76.74, QED 0.88
Compound (SMILES): Cc1cc(C)c2[nH]c(C(=O)Nc3ccc4c(c3)OCO4)cc2c1
InChIKey: AXXUGGLBNFJXQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 125.4 nM (pChEMBL 6.900000095367432)
Descriptors: MW 308.34, ALogP 3.77, HBA 3, HBD 2, PSA 63.35, QED 0.76
Compound (SMILES): CC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)Nc3nc4ccccc4s3)n12
InChIKey: JSFJGQDDHVRIDM-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 448.58, ALogP 4.92, HBA 8, HBD 1, PSA 85.07, QED 0.39
Compound (SMILES): COCc1cc(O)n2nc(-c3cccc(Br)c3)cc2n1
InChIKey: IEHBLMTZZJLOSF-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 334.17, ALogP 3.01, HBA 5, HBD 1, PSA 59.65, QED 0.8
Compound (SMILES): c1ccc(-c2cc(N3CCOCC3)nc(-c3ccccc3)n2)cc1
InChIKey: NHAXZOWPTAFHID-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.39, ALogP 3.65, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C(=O)c3cc(Cl)ccc3O)cn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: CFUGETSTXCIBNS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 472.93, ALogP 5.3, HBA 5, HBD 2, PSA 88.4, QED 0.39
Compound (SMILES): CCn1c(C(=O)N2CCc3ccccc3C2)cc2sccc21
InChIKey: JXLPIBCMUXRALJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.42, ALogP 3.92, HBA 3, HBD 0, PSA 25.24, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)c3ccccc3n2)o1
InChIKey: FPTQQAUGYOFOLF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 442.49, ALogP 2.61, HBA 7, HBD 0, PSA 106.78, QED 0.56
Compound (SMILES): CC1CCN(c2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)OC3)CC1
InChIKey: FTTKRWIAIFBRFY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.45, ALogP 4.3, HBA 5, HBD 0, PSA 62.29, QED 0.81
Compound (SMILES): COCCNC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: GEBRJRKUBVSAKW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.56, ALogP 3.16, HBA 5, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): CCSC1(SCC)N=C(N)C2(C#N)C(c3ccccc3)NC3=C(CCC3)C12C#N
InChIKey: HQVCKHDUVHSNFC-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 423.61, ALogP 4.32, HBA 7, HBD 2, PSA 97.99, QED 0.68
Compound (SMILES): N#CCC(=O)NC(=O)NCC1CC1
InChIKey: GZZDADLJDSYRSJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 181.19, ALogP 0.14, HBA 3, HBD 2, PSA 81.99, QED 0.65
Compound (SMILES): COC(=O)c1sc(NC(=O)c2csc3c2CCCC3)nc1C
InChIKey: OILVDCAEQZNVRB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.44, ALogP 3.43, HBA 6, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)O)n2C)cc1
InChIKey: RXZSZCZZJMVJDB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.44, ALogP 2.92, HBA 7, HBD 2, PSA 106.34, QED 0.59
Compound (SMILES): COc1cc(C2Nc3cccc4cccc(c34)N2)ccc1O
InChIKey: YRGCJUJHYQYQHQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 292.34, ALogP 4.09, HBA 4, HBD 3, PSA 53.52, QED 0.67
Compound (SMILES): CCCCCCC(C)n1[nH]c(=O)c2c(C)cc(=O)[nH]c21
InChIKey: SNIJEWPMRHCZPH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.37, ALogP 2.86, HBA 3, HBD 2, PSA 70.65, QED 0.8
Compound (SMILES): COc1cc(NC(=O)c2cc(CC(C)C)on2)c(OC)cc1Cl
InChIKey: GKWHUSGRRSYSTE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.79, ALogP 3.8, HBA 5, HBD 1, PSA 73.59, QED 0.87
Compound (SMILES): N#C/C(=C/c1ccco1)C(N)=S
InChIKey: YRAHLPVMEYJNGG-XQRVVYSFSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 178.22, ALogP 1.47, HBA 3, HBD 1, PSA 62.95, QED 0.42
Compound (SMILES): O=C(c1ccc2c3n(nc2c1)-c1ccccc1CO3)N1CCCCC1
InChIKey: JQBZYTPOHWCTOP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.39, ALogP 3.54, HBA 4, HBD 0, PSA 47.36, QED 0.68
Compound (SMILES): C=CCn1c(NCc2ccc(N(C)C)cc2)nc2ccccc21
InChIKey: JWBULUZBRAMZOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 3.9, HBA 4, HBD 1, PSA 33.09, QED 0.7
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc32)oc2c1C(=O)CC(C)(C)C2
InChIKey: CISKEPHUMGOMPO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.39, ALogP 3.95, HBA 3, HBD 0, PSA 50.52, QED 0.8
Compound (SMILES): CCCn1nc(NC(=O)CC(C)C)c2cc3ccccc3nc21
InChIKey: GEVOPYRQBDFURJ-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.4, ALogP 3.98, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1
InChIKey: MZCXRNNITLKBTM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 332.36, ALogP 0.83, HBA 6, HBD 0, PSA 76.15, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)c3cc4sccc4n3C)CC2)cc1
InChIKey: IOLHLRYDZRFSJM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  39353 nM (pChEMBL 4.40500020980835)
Descriptors: MW 412.56, ALogP 3.19, HBA 6, HBD 1, PSA 49.74, QED 0.61
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1ccco1
InChIKey: XXLNVRGXECGOQP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 278.72, ALogP 3.8, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)CN2CCCCCC2)c(Br)c1
InChIKey: OYAFGFKQIQVEQH-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 325.25, ALogP 3.57, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)CCNC(=O)C12CN(Cc3ccccc3)CC1C(c1ccc([N+](=O)[O-])cc1)=NO2
InChIKey: CTRKQUBNIIMGIZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.51, ALogP 3.36, HBA 6, HBD 1, PSA 97.07, QED 0.51
Compound (SMILES): CCC(C)(C)NC(=O)CCCSc1nc2ccccc2s1
InChIKey: WZMDGWQCOANOEW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.5, ALogP 4.47, HBA 4, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): Cc1ccccc1-c1nnc(SCc2ccc(F)cc2)o1
InChIKey: OYUKMLIKYHZZBC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 300.36, ALogP 4.48, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): Cc1cc2ccccc2nc1SCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: GSPMBIWGLYNSON-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.52, ALogP 5.4, HBA 5, HBD 1, PSA 54.88, QED 0.46
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Sc2cccc3cccnc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: KQXHMDSINZTSAB-PHNZBSFLSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 491.52, ALogP 2.41, HBA 11, HBD 0, PSA 127.32, QED 0.42
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)NC1CCCCC1
InChIKey: APSOMBILXZWHQR-WYMLVPIESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.4, ALogP 2.47, HBA 5, HBD 1, PSA 78.5, QED 0.68
Compound (SMILES): C=CCn1c(SCC(=O)NC(=O)NCc2ccco2)nc2sc(CC)cc2c1=O
InChIKey: PKLHRLXSXUKYMP-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 432.53, ALogP 2.92, HBA 8, HBD 2, PSA 106.23, QED 0.32
Compound (SMILES): Cc1ccc(N2CCN(C(=S)c3ccc(-c4ccccc4[N+](=O)[O-])o3)CC2)cc1
InChIKey: IXIIGQVLSPEYNA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.5, ALogP 4.66, HBA 5, HBD 0, PSA 62.76, QED 0.36
Compound (SMILES): COc1ccc(C(=O)NN=C(Cc2ccccc2)Cc2ccccc2)cc1OC
InChIKey: OTRYLVKAUKGEFS-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 388.47, ALogP 4.28, HBA 4, HBD 1, PSA 59.92, QED 0.46
Compound (SMILES): O=C1CC(c2ccccc2Cl)=NN(c2ncnc3ccccc23)C1=O
InChIKey: PLKUKHRFCVAQHQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 350.77, ALogP 2.99, HBA 5, HBD 0, PSA 75.52, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)c1ccco1
InChIKey: BBTXSDPZYYJWMK-CMDGGOBGSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.35, ALogP 1.63, HBA 4, HBD 3, PSA 83.37, QED 0.46
Compound (SMILES): O=C(/C(=C(\[S-])Nc1ccc(SC(F)F)cc1)[n+]1ccccc1)c1cc(Cl)ccc1Cl
InChIKey: NLKBMPCLHRUFGE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 483.39, ALogP 6.26, HBA 4, HBD 1, PSA 32.98, QED 0.14
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1
InChIKey: RBFAZZXBOAKXHR-DHZHZOJOSA-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 323.4, ALogP 2.37, HBA 5, HBD 1, PSA 66.84, QED 0.66
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: PLTWENXAZYDCEC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.48, ALogP 3.16, HBA 5, HBD 2, PSA 77.67, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1F
InChIKey: FTPMKIYLFNEUJI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.34, ALogP 2.79, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): N=C1/C(=C\c2ccc(SCc3ccco3)o2)C(=O)N=C2SC=NN12
InChIKey: SARXRMBOHZLQRM-FSIQGLLKSA-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 358.4, ALogP 3.41, HBA 7, HBD 1, PSA 95.16, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)CSc2ncnc3ccccc23)o1
InChIKey: XFLCRBRJZVQBTH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.34, ALogP 3.51, HBA 5, HBD 0, PSA 55.99, QED 0.42
Compound (SMILES): CC1(C)Cc2c(sc3ncnc(NN=C(S)NCc4ccccc4)c23)CO1
InChIKey: SITZBMBZVJRXGR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.55, ALogP 3.95, HBA 6, HBD 3, PSA 71.43, QED 0.27
Compound (SMILES): CCOc1ccc(Cn2c(O)cc(=O)[nH]c2=O)cc1
InChIKey: WTWXDPWEHHLGKK-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 262.26, ALogP 0.69, HBA 5, HBD 2, PSA 84.32, QED 0.85
Compound (SMILES): CCOC(=O)CSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2
InChIKey: YWKLTNVPPNEQGH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.45, ALogP 4.06, HBA 6, HBD 0, PSA 76.12, QED 0.59
Compound (SMILES): CCOC(=O)c1cc2c(n(-c3ccc(C)cc3)c1=O)CCCC2=O
InChIKey: KWKWLFYJSKPLJC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.36, ALogP 2.84, HBA 5, HBD 0, PSA 65.37, QED 0.81
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccncc1)N(Cc1ccco1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIKey: JZJCEAUAKYQEBL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 456.55, ALogP 4.97, HBA 4, HBD 2, PSA 91.23, QED 0.41
Compound (SMILES): COc1ccc(-c2cc(C(=O)OCC(=O)NC(C)(C)C)c3ccccc3n2)cc1
InChIKey: JKMJBQAVQNRXRE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.46, ALogP 3.98, HBA 5, HBD 1, PSA 77.52, QED 0.66
Compound (SMILES): Cc1ccnc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1
InChIKey: ITDCLDSJQGMOFG-VOTSOKGWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.29, ALogP 2.95, HBA 4, HBD 1, PSA 85.13, QED 0.53
Compound (SMILES): COc1ccc(N=Nc2cc(C)ccc2O)cc1
InChIKey: PJOMBGVJOKGTBT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.28, ALogP 4.12, HBA 4, HBD 1, PSA 54.18, QED 0.82
Compound (SMILES): CCOC(=O)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIKey: WFAMBNJDENGUOQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.4, ALogP 2.73, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(C)NCc1ccco1.O=C(O)C(=O)O
InChIKey: BBMJBTBWMXPNIV-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 398.48, ALogP 4.3, HBA 6, HBD 2, PSA 80.57, QED 0.55
Compound (SMILES): Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1C1CCCC1
InChIKey: LUGXLENKQAFZDC-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 380.45, ALogP 3.62, HBA 7, HBD 1, PSA 92.26, QED 0.7
Compound (SMILES): COC(=O)c1c(-c2cccnc2)csc1NC(=O)c1ccc2c(c1)OCO2
InChIKey: IAGOJVBNJCFBHH-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 382.4, ALogP 3.58, HBA 7, HBD 1, PSA 86.75, QED 0.69
Compound (SMILES): NN=C(S)NC1CCS(=O)(=O)C1
InChIKey: DZLRNGJAFXXMML-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 209.3, ALogP -1.08, HBA 4, HBD 3, PSA 84.55, QED 0.17
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccc(F)cc2)s1
InChIKey: JBCZJCGNKHOPRG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.35, ALogP 4.81, HBA 2, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O
InChIKey: QLJNETOQFQXTLI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 520.53, ALogP 0.66, HBA 11, HBD 5, PSA 156.53, QED 0.35
Compound (SMILES): N#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)NNC(=O)Nc2ccc(Cl)c(Cl)c2)c1=O
InChIKey: XXCJBEZOOJPLCN-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 533.38, ALogP 4.61, HBA 6, HBD 3, PSA 128.91, QED 0.32
Compound (SMILES): CNc1nccc(-c2ccc(Cl)cc2)c1C#N
InChIKey: ZTNBLEYNLNBYIO-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 243.7, ALogP 3.32, HBA 3, HBD 1, PSA 48.71, QED 0.88
Compound (SMILES): Cc1cccc(C)c1NC(=O)/C(=C/c1ccco1)c1ccccc1
InChIKey: DKSVQABJXVUXBF-XMHGGMMESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.39, ALogP 5.08, HBA 2, HBD 1, PSA 42.24, QED 0.68
Compound (SMILES): CC(C)c1ccc(Nc2nc(CC(=O)O)cs2)cc1
InChIKey: PWSBPTSBOVJGGN-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 276.36, ALogP 3.64, HBA 4, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)o2)CC1c1cccc(F)c1
InChIKey: HBLIBOGMGFMGHD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.31, ALogP 3.42, HBA 3, HBD 0, PSA 45.81, QED 0.85
Compound (SMILES): C[N+]12CCC(CC1)C(C#N)(N1CCOCC1)C2.[I-]
InChIKey: WYMJVURMLBGQIY-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 236.34, ALogP 0.45, HBA 3, HBD 0, PSA 36.26, QED 0.62
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccs1)N(C(=O)C(F)(F)F)c1ccccc1
InChIKey: VXLTURWUSGFVPR-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 410.46, ALogP 4.83, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): COc1cc2c(cc1NC(=O)COC(=O)CNC(=O)c1ccccc1)oc1ccccc12
InChIKey: LMIPZILHOJAVAV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 432.43, ALogP 3.51, HBA 6, HBD 2, PSA 106.87, QED 0.43
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cnn(-c4ccccc4)c3)C2=O)c1
InChIKey: IZYLJRRYKPUHJW-WOJGMQOQSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical activators of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 518 ]
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 372.38, ALogP 2.85, HBA 5, HBD 1, PSA 84.3, QED 0.57
Compound (SMILES): OCc1nc2ccccc2n1CCCOc1ccc(Br)cc1
InChIKey: DLPVLXRIOOVJLU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.24, ALogP 3.76, HBA 4, HBD 1, PSA 47.28, QED 0.68
Compound (SMILES): COc1cc(-c2nnc3sc(Cc4ccccc4)nn23)cc(OC)c1OC
InChIKey: GYTVJYMBZHUBLD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.45, ALogP 3.47, HBA 8, HBD 0, PSA 70.77, QED 0.51
Compound (SMILES): O=C(CNC(=O)c1ccco1)OCc1ccc(C(=O)Oc2ccccc2)cc1
InChIKey: IHWKLZURFOSVSE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 379.37, ALogP 2.97, HBA 6, HBD 1, PSA 94.84, QED 0.5
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(Cc3cccnc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: YUBSRHVNKSUEMN-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 325.41, ALogP 2.11, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): O=C(COc1ccc(Br)cc1Br)NC(=S)N1CCCc2ccccc21
InChIKey: OKKBFUNZYZSYRB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.21, ALogP 4.44, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CCCC(c1nnnn1Cc1ccc(OC)cc1)N1CCN(c2ccccc2)CC1
InChIKey: PRZMGSOFJKDQNB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.53, ALogP 3.39, HBA 7, HBD 0, PSA 59.31, QED 0.57
Compound (SMILES): O=C(CC(c1ccco1)C1CCCCC1=O)c1ccco1
InChIKey: MSFCFYWKLNCAPV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.33, ALogP 3.99, HBA 4, HBD 0, PSA 60.42, QED 0.78
Compound (SMILES): O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1)N1CCOCC1
InChIKey: VZYUVKYEUNUVJI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.52, ALogP 0.53, HBA 7, HBD 1, PSA 104.83, QED 0.7
Compound (SMILES): Cc1cc(=O)oc2ccc(OCC(=O)N(Cc3ccc(F)cc3)Cc3ccco3)cc12
InChIKey: YINOOCGMZQDFON-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.42, ALogP 4.44, HBA 5, HBD 0, PSA 72.89, QED 0.41
Compound (SMILES): COCCN1C=C(C(=O)OC)C(c2ccc(OC)c(OC)c2)C(C(=O)OC)=C1
InChIKey: BIRIKJCIZIGMEK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.42, ALogP 1.86, HBA 8, HBD 0, PSA 83.53, QED 0.62
Compound (SMILES): COc1cc(CN2CCN(C(=O)CC(C)C)CC2)cc(OC)c1OC
InChIKey: NTUMFCKMZFENMQ-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 350.46, ALogP 2.4, HBA 5, HBD 0, PSA 51.24, QED 0.76
Compound (SMILES): Cc1cc2cc3c(cc2nc1SCC(=O)O)OCCO3
InChIKey: BNUPRNUEFJBLCM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.33, ALogP 2.49, HBA 5, HBD 1, PSA 68.65, QED 0.88
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)c2ccccc2)n1CC1CCCO1
InChIKey: ICPVHCQXJHIDQW-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 383.47, ALogP 4, HBA 7, HBD 0, PSA 70.15, QED 0.45
Compound (SMILES): COc1ccc(-c2noc(-c3ccccc3Cl)n2)cc1OC
InChIKey: MEBPFUBVYKYRAQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.74, ALogP 4.07, HBA 5, HBD 0, PSA 57.38, QED 0.73
Compound (SMILES): Cc1cc(N2CCC(C)CC2)nc2cccc(O)c12
InChIKey: WKUJMDZEOHQASN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 14303 nM (pChEMBL 4.840000152587891)
Descriptors: MW 256.35, ALogP 3.49, HBA 3, HBD 1, PSA 36.36, QED 0.85
Compound (SMILES): Cc1ccccc1C(=N)NOC(=O)c1ccc(F)cc1
InChIKey: BNZZUTRLIVZWMZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.28, ALogP 2.82, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): N#C/C(=C/c1ccc(Br)o1)C(N)=S
InChIKey: IDIFKESFDKLWHK-HYXAFXHYSA-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  16045 nM (pChEMBL 4.795000076293945)
Descriptors: MW 257.11, ALogP 2.24, HBA 3, HBD 1, PSA 62.95, QED 0.5
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2s1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: VMXVUPGZFSEFDH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 484.02, ALogP 3.7, HBA 7, HBD 1, PSA 88.6, QED 0.54
Compound (SMILES): CC(C)c1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)N4CCC(C(N)=O)CC4)c(O)c3c2)cc1
InChIKey: HRQMMHRMQOAVIA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 496.59, ALogP 3.2, HBA 6, HBD 3, PSA 142.69, QED 0.48
Compound (SMILES): CNC(=S)N1N=C(c2ccc(Br)cc2)CC1c1ccc(OC)cc1
InChIKey: JYSYYGJGTRDDKP-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.33, ALogP 4.11, HBA 3, HBD 1, PSA 36.86, QED 0.78
Compound (SMILES): COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)c(CSc3ccccn3)c2)cc1
InChIKey: JEWMLDLMTPIHMQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 483.59, ALogP 6.16, HBA 6, HBD 1, PSA 63.69, QED 0.32
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1ccc(Cl)cc1
InChIKey: UOZNOXMWCRKJFD-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.84, ALogP 3.92, HBA 5, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CCN(CC)C(=O)CSc1nc2ccc(NC(=O)CSc3nnc(N)s3)cc2s1
InChIKey: ABZSGSDQAULNCS-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 468.66, ALogP 3.42, HBA 10, HBD 2, PSA 114.1, QED 0.46
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
InChIKey: KNQAELGPSCSMKK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.79, ALogP 1.53, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): Cc1cc(C)c2c(c1)cc(C)c1nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)n12
InChIKey: PUWWBNYFYGULFS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 523.68, ALogP 4.71, HBA 7, HBD 1, PSA 96.67, QED 0.37
Compound (SMILES): CCn1cc(C2C3=C(O)CCCC3=NC(C)=C2C(=O)Nc2ccc(Br)cn2)c(C)n1
InChIKey: SBDZZAZRMTYYQJ-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 470.37, ALogP 4.82, HBA 6, HBD 2, PSA 92.4, QED 0.67
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OC
InChIKey: DABHSSCZWAQBMZ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.34, ALogP 2.63, HBA 6, HBD 2, PSA 97.73, QED 0.9