lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CNc1nc(-c2ccc(N(C)C)cc2)nc2ccccc12
InChIKey: OZUIPLZHOTWOQL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.48, ALogP 4.98, HBA 5, HBD 1, PSA 50.28, QED 0.51
Compound (SMILES): Cc1ccc(/C=C/c2ccc3cccc(O)c3n2)s1
InChIKey: ICAOPQCHTJAXAM-CSKARUKUSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.35, ALogP 4.48, HBA 3, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(-c3nnc(COC(=O)C4CC4C)o3)c3ccccc3n2)cc1OC
InChIKey: DMGFPNFNXGWPFK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 445.48, ALogP 4.67, HBA 8, HBD 0, PSA 96.57, QED 0.38
Compound (SMILES): COc1ccc(O)c(C(=O)c2coc(=N)c(C(=O)Nc3ccc(SC(F)F)cc3)c2)c1
InChIKey: JOLCWSYBUSOJKF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.43, ALogP 4.27, HBA 7, HBD 3, PSA 112.62, QED 0.37
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: VQAYFKKCNSOZKM-ICQCTTRCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP -1.52, HBA 9, HBD 4, PSA 125.55, QED 0.53
Compound (SMILES): CCOc1ccc(NCc2nnc(SCc3ccc(Cl)cc3)n2-c2ccccc2)cc1
InChIKey: PZNLVEHGEFJBAF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 451, ALogP 6.22, HBA 6, HBD 1, PSA 51.97, QED 0.31
Compound (SMILES): CC(=O)OC1CC2C(C)(C)C(O)CC[C@@]2(C)C2CC[C@@]3(C)C(c4ccoc4)OC(=O)C4OC43[C@]12C
InChIKey: IVHWWYNBMIROCV-NYNAJSPGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 486.61, ALogP 4.58, HBA 7, HBD 1, PSA 98.5, QED 0.48
Compound (SMILES): CCc1ccc(NC(=O)Nc2cccs2)cc1
InChIKey: ZYWMFNDRKSPWOT-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 246.34, ALogP 3.95, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): Cc1ccc(-n2c(N)c(C(N)=O)sc2=S)c(C)c1
InChIKey: XWGVNDCBDONPLE-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.39, ALogP 2.57, HBA 5, HBD 2, PSA 74.04, QED 0.83
Compound (SMILES): O=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCCCCC1
InChIKey: OBSVLXUYRICTAK-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 416.52, ALogP 3.34, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(F)cc2)cn1
InChIKey: UTOMCTTWLQIFBA-XBXARRHUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.28, ALogP 2.88, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): CCCOC(=O)c1ccc(-c2ccc(C=O)o2)cc1
InChIKey: IUSZPBINXWIYTP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 258.27, ALogP 3.33, HBA 4, HBD 0, PSA 56.51, QED 0.61
Compound (SMILES): CCOC(=O)C[n+]1c(C)sc2ccc(OC)cc21.[Br-]
InChIKey: FCNXPUHFTWXXNP-UHFFFAOYSA-M
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 6631.2 nM (pChEMBL 5.179999828338623)
Descriptors: MW 266.34, ALogP 2.07, HBA 4, HBD 0, PSA 39.41, QED 0.63
Compound (SMILES): Cc1ccccc1OCC1Cc2c(nc(N)c(C#N)c2N)O1
InChIKey: SDYKVPDVLMSCES-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.33, ALogP 1.81, HBA 6, HBD 2, PSA 107.18, QED 0.89
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: UNTPLFAHVZNYHT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 517.63, ALogP 3.32, HBA 6, HBD 1, PSA 113.09, QED 0.44
Compound (SMILES): CC(=O)N1CCC2(CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIKey: YVHOBYCDKDZTPQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.41, ALogP 4.95, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: ZBXQOJIKFLISLL-LEMIPYGQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 583.71, ALogP 3.53, HBA 10, HBD 2, PSA 145, QED 0.12
Compound (SMILES): COc1ccc([C@@H](Nc2ccccn2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc1
InChIKey: QQHYEOPHRYYZCV-XMMPIXPASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 418.58, ALogP 6.59, HBA 4, HBD 2, PSA 54.38, QED 0.49
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc2c(c1)OCCO2
InChIKey: AQBRNZQOCIFEQY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.34, ALogP 2.54, HBA 4, HBD 2, PSA 55.66, QED 0.85
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4ccccc4n3)cc2)CC1
InChIKey: NFZVJHWAJYJGOY-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 303.41, ALogP 3.65, HBA 3, HBD 0, PSA 19.37, QED 0.72
Compound (SMILES): COc1cc(Cn2c(-c3nonc3N)nc3ccccc32)ccc1C
InChIKey: SNAHHWCKTZHBIF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 335.37, ALogP 3.03, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): CCc1nc(SCC(=O)Nc2nccs2)c2oc3ccccc3c2n1
InChIKey: JTCAYHUXIRSCPN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 370.46, ALogP 4.13, HBA 7, HBD 1, PSA 80.91, QED 0.42
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccccc1Br
InChIKey: VWJVNWXLNQTPKA-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 465.38, ALogP 5.43, HBA 3, HBD 3, PSA 69.81, QED 0.35
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)c1cncc(Br)c1
InChIKey: ORZYBNUKPYHOIE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 323.1, ALogP 2.97, HBA 5, HBD 0, PSA 82.33, QED 0.38
Compound (SMILES): COCCn1cc(C(=O)N2CCCC(C)C2)c2c3ccccc3n(C)c2c1=O
InChIKey: HCOZBAJIVJNONH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.48, ALogP 3.01, HBA 5, HBD 0, PSA 56.47, QED 0.7
Compound (SMILES): COc1cc(CC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIKey: KHFBYMXVLCHANS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.4, ALogP 2.45, HBA 8, HBD 0, PSA 89.52, QED 0.49
Compound (SMILES): O=C(CCCl)N(Cc1nc(O)c2ccccc2n1)Cc1cccs1
InChIKey: UFDJFNZWCPVZKV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 361.85, ALogP 3.55, HBA 5, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): COc1ccc(OC2C=CC(C#Cc3ccc(Br)cc3)OC2CO)c(C(C)(C)C)c1
InChIKey: ICFWXZHLAWLEKB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 471.39, ALogP 4.87, HBA 4, HBD 1, PSA 47.92, QED 0.51
Compound (SMILES): CCCCCN1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N
InChIKey: IBIDRLGSBRAGCB-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 361.9, ALogP 4.17, HBA 5, HBD 1, PSA 59.22, QED 0.78
Compound (SMILES): Oc1ccccc1-c1nc(/C=C/c2ccccc2)nn1-c1ccccc1
InChIKey: HJBOXJGETYZTCL-FOCLMDBBSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.4, ALogP 4.81, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nnc(-c2ccc3c(c2)CCCC3)o1
InChIKey: PGVSYUVTYNTVPH-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 48250 nM (pChEMBL 4.320000171661377)
Descriptors: MW 383.84, ALogP 4.29, HBA 5, HBD 1, PSA 77.25, QED 0.71
Compound (SMILES): Cc1cccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c1
InChIKey: UIVLQHRJGMAQBT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.39, ALogP 3.43, HBA 4, HBD 1, PSA 62.12, QED 0.94
Compound (SMILES): COc1ccc(CNc2nc(-c3cccnc3)nc3ccccc23)c(OC)c1
InChIKey: SJVJSPWKPCUULI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.43, ALogP 4.32, HBA 6, HBD 1, PSA 69.16, QED 0.54
Compound (SMILES): CCC[C@@H]1C[C@@]1(CCC)C(NC(=O)c1ccco1)c1ccc(Cl)cc1
InChIKey: GCNXQOSRTIBRLP-SVAIFQIPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.9, ALogP 6.01, HBA 2, HBD 1, PSA 42.24, QED 0.63
Compound (SMILES): COc1ccc(-c2cc3ccccc3c(=O)o2)cc1
InChIKey: LCTOHXUIVJEHSV-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 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(C)s2)CC1
InChIKey: KTCKKCPJMYCGME-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 387.55, ALogP 4.67, HBA 5, HBD 0, PSA 38.77, QED 0.62
Compound (SMILES): Cn1c(CCN2CCN(c3ccccc3)CC2)nc2cc(NC(=O)c3ccco3)ccc21
InChIKey: CKQYQAZAMQUMRT-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 429.52, ALogP 3.78, HBA 6, HBD 1, PSA 66.54, QED 0.51
Compound (SMILES): COc1cc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cc(OC)c1O
InChIKey: NCXJIWTVFHYSKF-SNAWJCMRSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 332.31, ALogP 2.27, HBA 7, HBD 2, PSA 106.2, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2C(=O)c3ccc(N)cc3C2=O)cc1
InChIKey: DXSAMGVUPDEELY-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 296.28, ALogP 1.71, HBA 5, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1Cc1cccnc1
InChIKey: PZLVJPPOFNKHFH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 269.33, ALogP 2.5, HBA 4, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): COc1ccccc1N=C(S)NNC(=O)c1nn(C)cc1Cl
InChIKey: QOKYHCXGRKOKHE-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 339.81, ALogP 1.93, HBA 5, HBD 3, PSA 80.54, QED 0.35
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccccc2SCCOC)C1
InChIKey: DRERGTGBGROLPQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.47, ALogP 2.84, HBA 5, HBD 0, PSA 55.84, QED 0.43
Compound (SMILES): CCOC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2onc(C)c12
InChIKey: UZWPULKPZLNEGI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.31, ALogP 3.1, HBA 7, HBD 0, PSA 83.68, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NCc2ccco2)cc1
InChIKey: PVBKHLONPNEUIX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.82, ALogP 4.12, HBA 4, HBD 2, PSA 80.57, QED 0.67
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cccs1
InChIKey: YNTQJIBSFGNMIH-VOTSOKGWSA-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 259.29, ALogP 3.55, HBA 4, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): C/C=C/Cn1c(SC)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: JFSGRMRRHRUBGJ-SNAWJCMRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.33, ALogP 0.72, HBA 6, HBD 1, PSA 72.68, QED 0.66
Compound (SMILES): O=c1c(Cc2ccc(Cl)cc2Cl)c(O)ccn1Cc1ccc(Cl)cc1
InChIKey: CDDVFLGZHCTJKG-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 394.69, ALogP 5.15, HBA 3, HBD 1, PSA 42.23, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Sc2nncc3ccccc23)cc1
InChIKey: JGAANBDSPAYCSQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.35, ALogP 3.57, HBA 5, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C
InChIKey: DDPYTCQTBNNOAN-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 280.35, ALogP 1.28, HBA 6, HBD 1, PSA 72.68, QED 0.68
Compound (SMILES): O=C(CSc1ccsc1[N+](=O)[O-])N1CCCCCC1
InChIKey: OOZTTXWEFPZHEH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.41, ALogP 3.15, HBA 5, HBD 0, PSA 63.45, QED 0.49
Compound (SMILES): O=C(Nc1nc2nccc(-c3ccccc3)n2n1)c1ccccc1
InChIKey: ULZRSQREYWUMAP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 315.34, ALogP 3.04, HBA 5, HBD 1, PSA 72.18, QED 0.63
Compound (SMILES): N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3)o2)sc2c1CCCC2
InChIKey: BRSHWCMRRGNNPU-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 396.5, ALogP 4.28, HBA 7, HBD 1, PSA 91.81, QED 0.65
Compound (SMILES): COc1ccc(OC)c(NC(=O)C(Sc2ccccc2)c2ccccc2)c1
InChIKey: HMAVFTKBPUTVDU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.48, ALogP 5.18, HBA 4, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C)c2n1
InChIKey: LUHLZUDWYUOSHO-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 286.27, ALogP 1.54, HBA 6, HBD 0, PSA 69.9, QED 0.71
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCc2ccccc2C1
InChIKey: HFRIOQOCSNIJGT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.47, ALogP 3.35, HBA 5, HBD 2, PSA 83.66, QED 0.61
Compound (SMILES): CCC1c2ccc(C)n2CCN1C(=O)Nc1ccccc1C(=O)OC
InChIKey: GTVHFTZVJZHCSG-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 341.41, ALogP 3.58, HBA 4, HBD 1, PSA 63.57, QED 0.87
Compound (SMILES): Cc1cccc(OCCCC(=O)N2CCCc3ccccc32)c1C
InChIKey: RNUJXQFMJXYPKA-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 323.44, ALogP 4.44, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NCC)c1C
InChIKey: BBPFUPPMQXPHHO-OQLLNIDSSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 360.41, ALogP 1.81, HBA 6, HBD 2, PSA 113.22, QED 0.44
Compound (SMILES): Cc1cc(-c2nnc(S)n2-c2ccccc2C)cs1
InChIKey: JEPDSTZJDANDNU-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 287.41, ALogP 3.9, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): CCN(CC(=O)NC(C)(C)C)C(=O)COc1c(Cl)cc(Cl)c2ccc(C)nc12
InChIKey: HKJFGEXDSONTPW-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 426.34, ALogP 3.99, HBA 4, HBD 1, PSA 71.53, QED 0.76
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)N1CCN(c2ccccn2)CC1
InChIKey: LGWUKNIWWMOUDC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 470.98, ALogP 3.18, HBA 5, HBD 1, PSA 82.61, QED 0.6
Compound (SMILES): C=CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)C=C)cc2)cc1
InChIKey: DIBWMHKTLMPOSU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.42, ALogP 3.31, HBA 5, HBD 0, PSA 77.51, QED 0.8
Compound (SMILES): O=C1/C(=C\c2nc3ccccc3[nH]2)SC(=S)N1c1ccc(F)cc1
InChIKey: RHCANUFDCKJCRQ-NTEUORMPSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.42, ALogP 4.11, HBA 4, HBD 1, PSA 48.99, QED 0.56
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccco1
InChIKey: XFGWAKKIBBTYIB-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 360.39, ALogP 2.02, HBA 6, HBD 1, PSA 91.86, QED 0.51
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C2=NN=C(Nc3ccccc3OC)SC2)c1C
InChIKey: CSDGYASODCTXAJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 386.48, ALogP 3.74, HBA 7, HBD 2, PSA 88.07, QED 0.76
Compound (SMILES): CCCCCCc1cc2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2cc1O
InChIKey: MTDNAJKLNBSOFO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.5, ALogP 4.76, HBA 5, HBD 1, PSA 84.58, QED 0.46
Compound (SMILES): COC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@]21O
InChIKey: IPJBYSCSCXDDEE-XLDPMVHQSA-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 274.34, ALogP 0.21, HBA 5, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): CC(=O)Oc1ccc2occ(C(=O)c3cccs3)c2c1
InChIKey: SGKCLSIVSBBHCJ-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 286.31, ALogP 3.65, HBA 5, HBD 0, PSA 56.51, QED 0.42
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: XKJZTTNNVBYRFQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 471.51, ALogP 4.29, HBA 5, HBD 2, PSA 92.89, QED 0.42
Compound (SMILES): O=C(CSc1ccccc1)N1CCC2(CC1)OCCO2
InChIKey: NQJHFLUEOZCKTN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.39, ALogP 2.14, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CSCC[C@H](NC(=O)c1nn(C)c(=O)c2ccccc12)c1nc2ccccc2[nH]1
InChIKey: JVCIKVPARMBNHY-KRWDZBQOSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2854 nM (pChEMBL 5.539999961853027)
Descriptors: MW 407.5, ALogP 3.03, HBA 6, HBD 2, PSA 92.67, QED 0.51
Compound (SMILES): Cc1ccccc1CCNC(=O)c1ccc2c(c1)nc1n2CCCCC1
InChIKey: XAMGBFFCCXXQTJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 347.46, ALogP 4.04, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cc1cc(O)c(N)c(C)c1Cl.Cl
InChIKey: FQXYFSATLRRGRO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 171.63, ALogP 2.24, HBA 2, HBD 2, PSA 46.25, QED 0.46
Compound (SMILES): COc1ccc(-c2noc(-c3ccco3)n2)cc1OC
InChIKey: CYPIQGIKLKUTEX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.26, ALogP 3.01, HBA 6, HBD 0, PSA 70.52, QED 0.73
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CN(Cc1ccncc1)C2
InChIKey: HNMYXQBCALLPKX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.18, HBA 4, HBD 0, PSA 45.67, QED 0.86
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cccc2c1=O
InChIKey: YISLRSIFEGJCKN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 469.5, ALogP 4.64, HBA 6, HBD 0, PSA 96.9, QED 0.32
Compound (SMILES): Cc1cc(N)n(-c2ccc(S(=O)(=O)c3ccc(C(C)C)cc3)cc2)n1
InChIKey: LWTOBJGUZAYEAH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.46, ALogP 3.72, HBA 5, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): CSCCC1C(C#N)=C(N)Oc2[nH]nc(-c3cccs3)c21
InChIKey: UICRWRPTIDKAPK-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3122 nM (pChEMBL 5.510000228881836)
Descriptors: MW 318.43, ALogP 3.06, HBA 6, HBD 2, PSA 87.72, QED 0.9
Compound (SMILES): CC(=O)c1ccc(-n2c(S)nnc2-c2cc(-c3ccsc3)[nH]n2)cc1
InChIKey: KMMPMLDGIATRGZ-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 367.46, ALogP 3.88, HBA 7, HBD 2, PSA 76.46, QED 0.42
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3[nH]2)nc1
InChIKey: NUWGPRZWMDWNRI-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 224.27, ALogP 3.01, HBA 3, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): Cc1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1
InChIKey: IPZHIXOXKWVMGV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 346.18, ALogP 3.78, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)OCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: CHNBGHLERXPZGX-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 342.79, ALogP 3.98, HBA 5, HBD 1, PSA 69.04, QED 0.78
Compound (SMILES): CCC(Oc1ccccc1)C(=O)Nc1ccsc1C(=O)OC
InChIKey: MYZZQQNTRPYXRN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.38, ALogP 3.33, HBA 5, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CCCCN1CC(=O)C(c2nc3ccccc3s2)=C1N
InChIKey: WPRYIQPZFHYWSD-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 287.39, ALogP 2.61, HBA 5, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): Cc1ccn2cc(CCNC(=O)C3CCCCC3)nc2c1
InChIKey: CQNCBJDUMCYXAI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.39, ALogP 2.88, HBA 3, HBD 1, PSA 46.4, QED 0.94
Compound (SMILES): O=C1NC(=O)c2c(NC(=O)C3CCCO3)cccc21
InChIKey: NFJLHTYTEFGBPV-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 260.25, ALogP 0.69, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1cc2c(O)nc3ccccc3c2n1C
InChIKey: NFVVUWPGKBLSKU-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 394.52, ALogP 3.82, HBA 5, HBD 2, PSA 70.39, QED 0.62
Compound (SMILES): CCOc1ccccc1CNc1ccc(O)cc1
InChIKey: QRHODCFUINANGJ-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 243.31, ALogP 3.4, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): Cc1ccc(/C=C/C(=O)C2C(=O)c3ccccc3C2=O)cc1
InChIKey: MGQUOUKEPYHCFG-ZHACJKMWSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 290.32, ALogP 3.27, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): NC(=NOC(=O)c1ccccc1Br)c1ccc([N+](=O)[O-])cc1
InChIKey: QWBZEMYFWMWFBB-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 364.15, ALogP 2.83, HBA 5, HBD 1, PSA 107.82, QED 0.3