lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(Nc2nc(C)nc3c2oc2ccccc23)c1
InChIKey: UVRHUKFDGQSOQW-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 305.34, ALogP 4.44, HBA 5, HBD 1, PSA 60.18, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIKey: RRHUDFOAHDZFEF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.48, ALogP 1.98, HBA 5, HBD 0, PSA 83.99, QED 0.76
Compound (SMILES): CSc1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIKey: OKGNUWGOCBGENV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.3, ALogP 3.53, HBA 5, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): Cl.OC(CNCc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: RQZPUYRHVMGJKA-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 296.2, ALogP 3.82, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)C2CC(=O)N1CCc2ccccc2C1
InChIKey: MMFOBPJHQQGEQT-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 444.49, ALogP 1.61, HBA 6, HBD 1, PSA 93.41, QED 0.66
Compound (SMILES): NNC(NN)NN.n1n[nH]c(-c2nnn[nH]2)n1
InChIKey: YTEYZLRUODXJLZ-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 244.23
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc(F)cc1
InChIKey: ISSFKMDXXLZBSE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.29, ALogP 1.49, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): Cl.O=C(NCCOC(=O)c1ccc([N+](=O)[O-])cc1)c1cccnc1
InChIKey: LIRGFEAXRFCLDA-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.29, ALogP 1.58, HBA 6, HBD 1, PSA 111.43, QED 0.37
Compound (SMILES): Cc1cc(C(=O)OCC(=O)c2cccs2)c2ccccc2n1
InChIKey: WPOYNEGHGYPQKE-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 311.36, ALogP 3.64, HBA 5, HBD 0, PSA 56.26, QED 0.55
Compound (SMILES): CCOC(=O)C1CCCN(Cc2cc(Br)c(OC)cc2OC)C1
InChIKey: DPKUQYJAPFRWMP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.29, ALogP 3.24, HBA 5, HBD 0, PSA 48, QED 0.7
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ncccc2C)c2ccccc12
InChIKey: IJQVLMCYHBBANM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.42, ALogP 3.74, HBA 4, HBD 1, PSA 68.29, QED 0.77
Compound (SMILES): CC(=O)NC(Cc1cccc(C)c1)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIKey: AOAZEXIQQLXVMY-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 425.49, ALogP 2.13, HBA 6, HBD 2, PSA 117.47, QED 0.52
Compound (SMILES): CC(=O)c1cccc(NC(S)=NCCc2ccc(F)cc2)c1
InChIKey: KEQQMHADCZMDJA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 316.4, ALogP 3.97, HBA 2, HBD 2, PSA 41.46, QED 0.38
Compound (SMILES): COc1cccc(OC)c1C(=O)NC(=S)NCc1ccccc1
InChIKey: DXTZJEWNMPTQKZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.41, ALogP 2.51, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)nc(CN1CCN(C(C)=O)CC1)n2C
InChIKey: UBFAQZOEXHIABQ-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 421.5, ALogP 2.5, HBA 6, HBD 1, PSA 79.7, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cc2c(c(CSc3nnc4ccccn34)c1)OCOC2
InChIKey: ZSRNFDIKJFSVFF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.35, ALogP 2.8, HBA 8, HBD 0, PSA 91.79, QED 0.41
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1
InChIKey: GXPGBDXJPLZGMM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.42, ALogP 3.6, HBA 4, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2cccs2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: OVCZPKQZQWRAGV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.58, ALogP 3.7, HBA 8, HBD 0, PSA 59.31, QED 0.43
Compound (SMILES): CCCC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c(C(C)=O)c1
InChIKey: GOEMGAFJFRBGGG-HNNXBMFYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 336.43, ALogP 2.37, HBA 5, HBD 3, PSA 87.66, QED 0.57
Compound (SMILES): CC(C)n1c(SCC(=O)Nc2ccccc2N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LOYNCJNKZOSRLQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.6, ALogP 2.74, HBA 9, HBD 1, PSA 94.16, QED 0.56
Compound (SMILES): O=C(Cn1cc2c(n1)CCCC2)NCc1cccs1
InChIKey: XVYBSOWAOIXVLV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.38, ALogP 2.14, HBA 4, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(COC(=O)CCS(=O)(=O)c2ccccc2)n1
InChIKey: VCCTWLGOGQDHKD-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 427.49, ALogP 2.41, HBA 9, HBD 2, PSA 137.16, QED 0.52
Compound (SMILES): CCOc1ccc(C(=O)NCc2ccco2)cc1OC
InChIKey: GIGJMJXEOGBVQB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.3, ALogP 2.62, HBA 4, HBD 1, PSA 60.7, QED 0.88
Compound (SMILES): Cc1cc(NC(=O)CCN2CCN(C/C=C/c3ccccc3)CC2)ccc1Br.Cl
InChIKey: DKFPSJIMGKCMAI-HAAWTFQLSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.4, ALogP 4.42, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)NC(=O)C(CSCc3cccc(F)c3)N4)CC2)c1C
InChIKey: PSHGFIWVBAOLSM-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 518.66, ALogP 5.07, HBA 5, HBD 2, PSA 64.68, QED 0.48
Compound (SMILES): CCC(=O)c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1.Cl
InChIKey: RWEMIWFXVOCMDK-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 339.44, ALogP 3.08, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): CCOc1ccc(N(CCC#N)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: LGGGUQCRIDQESW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.44, ALogP 3.2, HBA 5, HBD 0, PSA 79.63, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3n2)cc1
InChIKey: MRURCMPFAUQJND-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.44, ALogP 4.62, HBA 5, HBD 0, PSA 59.73, QED 0.46
Compound (SMILES): CCOC(=O)Cn1nnnc1C(C(C)C)N(Cc1cc2c(C)cc(C)cc2nc1O)C1CCCC1
InChIKey: MQNVJFPUBRZDJQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.61, ALogP 4.25, HBA 9, HBD 1, PSA 106.26, QED 0.45
Compound (SMILES): CN(C)C(=O)Oc1noc2cc(Cl)ccc12
InChIKey: IAGSCLYNFVGIIM-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 240.65, ALogP 2.54, HBA 4, HBD 0, PSA 55.57, QED 0.77
Compound (SMILES): O=C(C1=C(N2CCCC2)CCc2ccccc21)c1ccc(Cl)cc1
InChIKey: UGKSJDNLHVOGDT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.85, ALogP 4.98, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCn1c(SCc2ccc(C(=O)Nc3cc(C)cc(C)c3)cc2)nnc1-c1ccncc1
InChIKey: FJZUEBJWJVUBJQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.58, ALogP 5.52, HBA 6, HBD 1, PSA 72.7, QED 0.38
Compound (SMILES): COc1ccc(/C=C/C(=O)NCc2cn(C)nc2C)cc1COc1ccc(Cl)cc1Br
InChIKey: GSKFOCKLAVDXHB-WEVVVXLNSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 504.81, ALogP 5.06, HBA 5, HBD 1, PSA 65.38, QED 0.44
Compound (SMILES): Cc1nonc1NC(=O)c1oc2ccccc2c1C
InChIKey: GGTOTFLFJKASHV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 257.25, ALogP 2.68, HBA 5, HBD 1, PSA 81.16, QED 0.76
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1Cl
InChIKey: AMCPRMNUFDIRCP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.84, ALogP 1.94, HBA 5, HBD 1, PSA 90.81, QED 0.87
Compound (SMILES): CCOc1ccc(-n2nc(C(=O)NCCOC)c3ccccc3c2=O)cc1
InChIKey: VENBXPNYXXCRSZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.41, ALogP 2.16, HBA 6, HBD 1, PSA 82.45, QED 0.65
Compound (SMILES): c1ccc(-c2nnc(CSc3nnc(-c4cccs4)o3)o2)cc1
InChIKey: HJMHKNVUXQZNFV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.4, ALogP 4.14, HBA 8, HBD 0, PSA 77.84, QED 0.5
Compound (SMILES): CCC(=O)Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2C)c1
InChIKey: MAMFBFWTZVMJFI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.34, ALogP 3.5, HBA 4, HBD 2, PSA 101.34, QED 0.65
Compound (SMILES): CC(=O)N1CCc2c(sc(NC(=O)C3CCCN3S(=O)(=O)c3cccs3)c2C(N)=O)C1
InChIKey: KXIPIDDKHRDHNS-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 10202 nM (pChEMBL 4.989999771118164)
Descriptors: MW 482.61, ALogP 1.6, HBA 7, HBD 2, PSA 129.88, QED 0.67
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O)C1CCCO1
InChIKey: WJCGATRGLKIHAN-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 336.35, ALogP 2.6, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): O=C1CN(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c2ccccc2N1
InChIKey: OWPGFGINMMJTRW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.52, ALogP 3.66, HBA 6, HBD 1, PSA 84.3, QED 0.35
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NC3CCCc4ccccc43)ccc21
InChIKey: BZAFTUDRKGAWOP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 441.55, ALogP 2.46, HBA 4, HBD 2, PSA 95.58, QED 0.72
Compound (SMILES): COc1ccc(Nc2nc(C)nc3c2nnn3Cc2ccccc2)cc1OC
InChIKey: AAOVIASUJQDFNR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.42, ALogP 3.34, HBA 8, HBD 1, PSA 86.98, QED 0.55
Compound (SMILES): CCc1cccc(NC(=O)Cn2cccc2)c1
InChIKey: VAHZXHXUGUXTNY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 228.29, ALogP 2.69, HBA 2, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): COc1cccc(CC(=O)OCC(=O)NC2CCCCCC2)c1
InChIKey: QVCKLWQACUDXDX-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 319.4, ALogP 2.62, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC(C)(C)C)c2)CC1
InChIKey: KYRFUJQFJSVOAG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.93, ALogP 2.19, HBA 4, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): COCCn1nnnc1C(c1ccc(Cl)cc1)N1CCSCC1.Cl
InChIKey: DWLANGJGCDVXBJ-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 353.88, ALogP 2.11, HBA 7, HBD 0, PSA 56.07, QED 0.79
Compound (SMILES): COc1ccc2nc(C)c(C(=O)OCCN(C)C)cc2c1.Cl
InChIKey: XMJCCHLNIMCBHD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.35, ALogP 2.27, HBA 5, HBD 0, PSA 51.66, QED 0.79
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1-c1ccc(O)cc1
InChIKey: XCJROHKHSORARX-PKNBQFBNSA-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 375.34, ALogP 3.76, HBA 7, HBD 1, PSA 111.4, QED 0.43
Compound (SMILES): CC(C)n1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: KPYKABWCJQQPDM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.44, ALogP 1.73, HBA 7, HBD 2, PSA 101.78, QED 0.66
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1ccc2c(c1)CC1CNCc3cccc(c31)S2
InChIKey: AQQSBMUTIZCLBU-BTJKTKAUSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 7103 nM (pChEMBL 5.150000095367432)
Descriptors: MW 253.37, ALogP 3.58, HBA 2, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): COC(=O)CNc1cccc(C(F)(F)F)c1
InChIKey: NXDJBFSBMWZWMC-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 233.19, ALogP 2.29, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N(C)Cc3cc(C4CC4)[nH]n3)no2)c(Cl)c1
InChIKey: OHQQKQLUJDTKBE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.87, ALogP 3.79, HBA 6, HBD 1, PSA 93.48, QED 0.6
Compound (SMILES): CCCOc1ccccc1NC(=O)Nc1ccccc1Cl
InChIKey: QYIWNLHQOUVGCL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 304.78, ALogP 4.77, HBA 2, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): COCCNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1
InChIKey: UVEYMKILBAZTFR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 315.16, ALogP 3.02, HBA 4, HBD 1, PSA 64.36, QED 0.86
Compound (SMILES): CN(Cc1ccccc1)c1nc(N)nc(Cl)c1C=O
InChIKey: HGFDFNJDAKPAFL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 276.73, ALogP 2.16, HBA 5, HBD 1, PSA 72.11, QED 0.68
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(CC)C3)cc1
InChIKey: HHCGHQMUSGUALZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 520.72, ALogP 4.07, HBA 6, HBD 2, PSA 112.81, QED 0.44
Compound (SMILES): CSC1=N/C(=C\c2c(F)cccc2Cl)C(=O)S1
InChIKey: WQKJXRLILRLDRF-UITAMQMPSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 287.77, ALogP 3.81, HBA 4, HBD 0, PSA 29.43, QED 0.74
Compound (SMILES): COC(=O)c1sccc1Oc1c(Cl)cccc1[N+](=O)[O-]
InChIKey: TVRAOCOTRWEDTP-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 313.72, ALogP 3.89, HBA 6, HBD 0, PSA 78.67, QED 0.49
Compound (SMILES): CCN1CCN(C(=O)NC(c2ccc(C)c(F)c2)C(Cl)Cl)CC1
InChIKey: CVWIZYDBBSYGBZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.28, ALogP 3.33, HBA 2, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIKey: UKTSXBGQGMWYDJ-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 511.52, ALogP 4.11, HBA 10, HBD 2, PSA 154.81, QED 0.25
Compound (SMILES): CC(C)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)cc1
InChIKey: LRGKKIZIWHMHDW-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 453.56, ALogP 3.69, HBA 4, HBD 2, PSA 99.34, QED 0.62
Compound (SMILES): CC(C)Cn1cc(C(=O)N2CCC(C)CC2)c2c3ccccc3n(C)c2c1=O
InChIKey: KEUNBGIRBGQKDT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.5, ALogP 4.02, HBA 4, HBD 0, PSA 47.24, QED 0.69
Compound (SMILES): CC(OC(=O)CCc1nc(O)c2ccccc2n1)C(=O)c1ccc(Br)cc1
InChIKey: VWRPHYLRDNHSJG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.27, ALogP 3.85, HBA 6, HBD 1, PSA 89.38, QED 0.47
Compound (SMILES): Cl.NC(Cc1ccc2nonc2c1)C(=O)O
InChIKey: YXSUJUWHMLVYGA-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 207.19, ALogP 0.18, HBA 5, HBD 2, PSA 102.24, QED 0.74
Compound (SMILES): O=C(Nn1cnnc1)c1csc2ccccc12
InChIKey: YUQZZTXHWAMNSK-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 244.28, ALogP 1.88, HBA 5, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): Cc1nc(N)nc(COc2ccccc2)n1
InChIKey: VVAVLPXNKMSLPO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67412 nM (pChEMBL 4.171000003814697)
Descriptors: MW 216.24, ALogP 1.34, HBA 5, HBD 1, PSA 73.92, QED 0.84
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1
InChIKey: OOPHEDDNTJHOEG-ZHACJKMWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.47, ALogP 2.14, HBA 6, HBD 1, PSA 102.01, QED 0.52
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc2n1
InChIKey: UNPKFFDRRLZODH-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 409.51, ALogP 3.97, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): COC(=O)C1=C(O)/C(=C\c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)N=C1C
InChIKey: YRKTXSRZHPUTDL-CXUHLZMHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.87, ALogP 3.21, HBA 7, HBD 2, PSA 118.2, QED 0.67
Compound (SMILES): Cc1nc(N)sc1C(=O)Nc1ccccc1.Cl
InChIKey: UGFIKXPFQBSCCJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.3, ALogP 2.29, HBA 4, HBD 2, PSA 68.01, QED 0.84
Compound (SMILES): O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCC2(CC1)OCCO2
InChIKey: KWBUEUOXMSWNON-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.5, ALogP -0.36, HBA 6, HBD 0, PSA 88.62, QED 0.64
Compound (SMILES): CCC1CN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)CC2)c2cc(C)ccc2O1
InChIKey: ITKVPHNHTCZUPN-ZRDIBKRKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 553.66, ALogP 5.21, HBA 6, HBD 0, PSA 92.95, QED 0.42
Compound (SMILES): COc1cccc(C(c2sc3ncnn3c2O)N2CCN(C(=O)c3ccco3)CC2)c1
InChIKey: LOMGGUSOEWAZQX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 439.5, ALogP 2.65, HBA 9, HBD 1, PSA 96.34, QED 0.51
Compound (SMILES): C=CCNc1nc(-c2c[nH]c3c(CC)cccc23)cs1
InChIKey: DOWJJMQPPFIWML-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.4, ALogP 4.45, HBA 3, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): COc1ccc(-n2nc(N)c(C(N)=O)n2)cc1
InChIKey: FYCHFSWILXTROZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 233.23, ALogP -0.04, HBA 6, HBD 2, PSA 109.05, QED 0.77
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2CCCCC2)sc2c1CCN(C(=O)OCC)C2
InChIKey: HHHGXNDAYPHNDE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 423.54, ALogP 2.86, HBA 7, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): CCCn1nc(NS(=O)(=O)c2ccc(F)cc2)c2cc3ccccc3nc21
InChIKey: AKDGUPKFBJDDHU-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 384.44, ALogP 3.93, HBA 5, HBD 1, PSA 76.88, QED 0.57
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCc2cccs2)cc1
InChIKey: WPBHSCHTXOMUBG-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 297.4, ALogP 2.63, HBA 4, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): CCOc1cc2[nH]c(=O)n(CCCCC(=O)NC3CCCCC3)c(=O)c2cc1OCC
InChIKey: XRYCVCBLLGGICQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.53, ALogP 3.11, HBA 6, HBD 2, PSA 102.42, QED 0.56
Compound (SMILES): COc1ccc(-n2c3c(cc(-c4nc(-c5ccc(C)cc5)cs4)c2=O)C(=O)CC(C)(C)C3)cc1
InChIKey: JEOJJIBLMJVXDU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 470.59, ALogP 6.1, HBA 6, HBD 0, PSA 61.19, QED 0.36
Compound (SMILES): COc1cccc(/C=C/c2nc(C#N)c(N3CCCCCC3)o2)c1
InChIKey: GORLJXMEHROURM-MDZDMXLPSA-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 323.4, ALogP 4.11, HBA 5, HBD 0, PSA 62.29, QED 0.85
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccn(C(=O)OCC(C)C)n2)cc1
InChIKey: CWTZVDGSHYUWQU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 2.98, HBA 6, HBD 1, PSA 90.29, QED 0.85
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1
InChIKey: PFJDENDHABSGHV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.58, ALogP 3.99, HBA 7, HBD 0, PSA 76.57, QED 0.57
Compound (SMILES): CCCOc1ccccc1N=C(N)Nc1nc(C)cc(C)n1
InChIKey: GVWSSDQYLQCLPF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.38, ALogP 2.94, HBA 4, HBD 2, PSA 85.42, QED 0.65
Compound (SMILES): N#CCSc1nc2c(cc1C#N)CCCCCC2
InChIKey: YUPFXTDYQZUYSA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 257.36, ALogP 3.23, HBA 4, HBD 0, PSA 60.47, QED 0.76
Compound (SMILES): C=CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1cc2c(s1)CCC(CC)C2
InChIKey: AYZGWEKAEBRZTO-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 480.68, ALogP 3.1, HBA 8, HBD 1, PSA 93.95, QED 0.46
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccco1)c1ccc(Br)cc1
InChIKey: XENIXRYNSKYFDO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.21, ALogP 1.99, HBA 4, HBD 3, PSA 83.37, QED 0.56