lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C(C)On1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc21
InChIKey: MYAXZVGAFGATAW-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 = 34566 nM (pChEMBL 4.460000038146973)
Descriptors: MW 355.35, ALogP 2.99, HBA 7, HBD 0, PSA 96.49, QED 0.38
Compound (SMILES): COc1ccc(-c2c(=O)n(OCc3ccccn3)c3ccccc3[n+]2[O-])cc1OC
InChIKey: SBMIVVPXVXBMHK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.41, ALogP 2.34, HBA 7, HBD 0, PSA 89.52, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccnc2)cc1Cl
InChIKey: XGQKCIVUSIMFRF-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 261.71, ALogP 3.69, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c(C)n1C
InChIKey: UYVWKLIMGOUIHM-OVCLIPMQSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 402.25, ALogP 3.07, HBA 4, HBD 1, PSA 71.41, QED 0.62
Compound (SMILES): CN(CC(=O)N1CCN(c2ccccn2)CC1)S(=O)(=O)c1ccccc1
InChIKey: MPKRKRDSVIXPEN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.47, ALogP 1.05, HBA 5, HBD 0, PSA 73.82, QED 0.78
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1cccc(C)c1
InChIKey: AJVRCXFRBRGMSN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 401.48, ALogP 3.24, HBA 6, HBD 0, PSA 57.23, QED 0.43
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)N(C1CCCCC1)C1CCCCC1
InChIKey: JCEISYRKKVMCPW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.47, ALogP 4.72, HBA 3, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)Nc2c(C)cccc2C)cc1
InChIKey: WPPMGXQRDDNNBH-FMIVXFBMSA-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 339.39, ALogP 3.51, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): Cc1ccc(-n2ncc3c2CCCC3NC(=O)c2ccccc2N2CCOCC2)cc1C
InChIKey: OKCHKKQKLKQCRN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.55, ALogP 4.13, HBA 5, HBD 1, PSA 59.39, QED 0.68
Compound (SMILES): O=C(Nc1ccncc1)c1cc(-c2ccccn2)nc2ccc(Br)cc12
InChIKey: PTEUAFQEICGPLO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 405.26, ALogP 4.71, HBA 4, HBD 1, PSA 67.77, QED 0.54
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: YIRLHLAIPIWLCF-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 382.55, ALogP 3.16, HBA 4, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): Nc1nnc(SCC(=O)Nc2ccccc2)s1
InChIKey: LZIITYOJDOSNHT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 266.35, ALogP 1.85, HBA 6, HBD 2, PSA 80.9, QED 0.83
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(OC)nn3)cc2)cc1
InChIKey: SMTJLCWLTBJZSZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.45, ALogP 3.35, HBA 6, HBD 1, PSA 90.41, QED 0.67
Compound (SMILES): CCOC(=O)C(CC)Sc1ncnc2c1nnn2-c1ccc(F)cc1
InChIKey: AACUKVXTFOXDGE-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 361.4, ALogP 2.78, HBA 8, HBD 0, PSA 82.79, QED 0.38
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)COc3ccc4c(c3)CCC4)CC2)cc1
InChIKey: JWLCMZRAYBYKKR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.47, ALogP 3.11, HBA 4, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): COc1ccc(CN(C)c2ccc(-c3nc(-c4ccccc4)no3)cc2[N+](=O)[O-])cc1
InChIKey: KNKIZCZMRVWKRQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 416.44, ALogP 4.96, HBA 7, HBD 0, PSA 94.53, QED 0.31
Compound (SMILES): COC(=O)c1cccc(N(C(=O)c2cnccn2)C(C(=O)NCc2ccccc2)c2ccco2)c1
InChIKey: MQKBUHQOOVTICA-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 470.49, ALogP 3.56, HBA 7, HBD 1, PSA 114.63, QED 0.39
Compound (SMILES): O=C(COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F)NCCc1ccccc1
InChIKey: VXZQJLWKKLHXOQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 430.4, ALogP 1.28, HBA 5, HBD 2, PSA 101.57, QED 0.46
Compound (SMILES): CCN1CCN(c2oc(-c3ccc([N+](=O)[O-])cc3)nc2C#N)CC1
InChIKey: KPLGOMFFVPYIQK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.34, ALogP 2.26, HBA 7, HBD 0, PSA 99.44, QED 0.63
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccco1
InChIKey: HEASRFXNBZVYOV-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 227.22, ALogP 2.08, HBA 3, HBD 0, PSA 50.52, QED 0.74
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nonc12)NCc1cccs1
InChIKey: FDSUZSPVXOLZSN-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 366.42, ALogP 1.27, HBA 7, HBD 2, PSA 114.19, QED 0.65
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)Nc1ccncc1
InChIKey: MMUDOIKJYLLJRY-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 302.38, ALogP 4.24, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1cccc(N=C(S)N2CCC(C(N)=O)(N3CCCCC3)CC2)c1C
InChIKey: NCDJPTZODCZVFS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.55, ALogP 3.03, HBA 3, HBD 2, PSA 61.93, QED 0.49
Compound (SMILES): C=CCOC(=O)NC(c1ccc(F)c(F)c1)C(C(=O)COC)C(=O)OC
InChIKey: QJTLJHYYPFPSSY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.34, ALogP 1.92, HBA 6, HBD 1, PSA 90.93, QED 0.41
Compound (SMILES): N#Cc1nc(Cl)c(Cl)c(NN)c1Cl
InChIKey: YHWAHABDZKORGN-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 237.48, ALogP 2.2, HBA 4, HBD 2, PSA 74.73, QED 0.45
Compound (SMILES): CCn1c(CSc2ncccn2)nnc1SCC(=O)N1CCc2ccccc21
InChIKey: MYFISXXNTPEMFF-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 412.54, ALogP 3.06, HBA 8, HBD 0, PSA 76.8, QED 0.44
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIKey: RZKCAHLNOXOGSP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.47, ALogP 4.9, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): Fc1ccc(-c2nnc(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)o2)cc1
InChIKey: UWIPAUKBJZXIFR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.82, ALogP 4.27, HBA 6, HBD 0, PSA 58.29, QED 0.56
Compound (SMILES): Cc1nc(O)c2c3c(sc2n1)CCCC3
InChIKey: ULEHMWWQIZHLHN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 220.3, ALogP 2.58, HBA 4, HBD 1, PSA 46.01, QED 0.74
Compound (SMILES): CCCCOc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1
InChIKey: NJAPPTUEIXBLNI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.39, ALogP 3.47, HBA 3, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N2CCCC2)cc1C
InChIKey: FGFJFBKHUCKZSK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.37, ALogP 2.1, HBA 3, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): CCOc1cccc2c1OC1(CCCCC1)N1N=C(c3cccnc3)CC21
InChIKey: CNWISQJWDLFGAH-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 363.46, ALogP 4.68, HBA 5, HBD 0, PSA 46.95, QED 0.79
Compound (SMILES): C=CCN(Cc1nc(-c2cc(OC)c3c(c2)OCO3)oc1C)C1CCS(=O)(=O)C1
InChIKey: YMGUXIHVKQQIFA-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 420.49, ALogP 2.56, HBA 8, HBD 0, PSA 91.1, QED 0.63
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)c3ccc4nc(C(C)C)oc4c3)CC2)c1
InChIKey: AWRFYCZJSWCHKG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.58, ALogP 4.51, HBA 5, HBD 1, PSA 61.61, QED 0.55
Compound (SMILES): O=C(O)c1ccc(NN=C(S)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIKey: YOFXDNOWXQLAML-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.79, ALogP 4.78, HBA 3, HBD 4, PSA 73.72, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)COC(=O)CCN2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1
InChIKey: QRDAQKFOOJDULX-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 393.44, ALogP 2.16, HBA 5, HBD 0, PSA 80.75, QED 0.32
Compound (SMILES): Cc1c(C(=O)N2CCCCC2)sc(NC(=O)C2CC2)c1C#N
InChIKey: YYFOVNBEARVTLY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 317.41, ALogP 2.9, HBA 4, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)c(OC)c1
InChIKey: MECFLWUHXGYBDJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.97, ALogP 4.99, HBA 8, HBD 1, PSA 91.41, QED 0.33
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(S)=NCC3CCCO3)cc2)cc1
InChIKey: FOEVNTIXABIFRZ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 421.54, ALogP 3.37, HBA 5, HBD 3, PSA 89.02, QED 0.36
Compound (SMILES): CC1(O)C(=O)C=C2C=C(C3CC3)OC=C2C1=O
InChIKey: MDFUORVCSFHZHD-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 17758 nM (pChEMBL 4.75)
Descriptors: MW 232.24, ALogP 1.02, HBA 4, HBD 1, PSA 63.6, QED 0.69
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C\c3ccc([N+](=O)[O-])o3)nc2c1
InChIKey: KYFKUQZHXQMABC-YFHOEESVSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.27, ALogP 3.44, HBA 5, HBD 1, PSA 108.75, QED 0.45
Compound (SMILES): CCc1ccccc1NC(=O)CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIKey: GLXSIMVELGMPMT-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 435.47, ALogP 5.83, HBA 5, HBD 1, PSA 68.02, QED 0.27
Compound (SMILES): O=C(c1ccccc1)c1cccc(NC(=O)C2CC2)c1
InChIKey: DQHOVKAXHYLPLV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 265.31, ALogP 3.27, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(c3nc(-c4ccc(C(C)C)cc4)no3)CC2)c(Cl)c1
InChIKey: GVCMPCROMODWEZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.96, ALogP 5.68, HBA 5, HBD 1, PSA 71.26, QED 0.55
Compound (SMILES): COc1cc(NC(=O)c2cccc(Br)c2)nc(OC)n1
InChIKey: FOFWQMUXAVEPQT-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 338.16, ALogP 2.51, HBA 5, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): CCc1ccc(C(=O)COC(=O)C(CCSC)NC(=O)c2ccccc2)cc1
InChIKey: AAPZZJLGYOZVIY-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 399.51, ALogP 3.53, HBA 5, HBD 1, PSA 72.47, QED 0.49
Compound (SMILES): NC(=O)c1ccc(N2CCCCC2)c(N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIKey: PZLHHNNDLKIJFJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 365.43, ALogP 2.09, HBA 4, HBD 1, PSA 83.71, QED 0.66
Compound (SMILES): Cc1occc1C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: MPSFAQUHJKNCCE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.35, ALogP 4.42, HBA 3, HBD 1, PSA 51.47, QED 0.76
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)Nc1c(C)n(-c2ccccc2)c(=O)n1C
InChIKey: HKWJPDOCUHOAOS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 370.84, ALogP 4.09, HBA 4, HBD 2, PSA 68.06, QED 0.73
Compound (SMILES): Cc1occc1C(=O)Nc1nnc(C2CCCCC2)s1
InChIKey: IQFOHWJEYNWXEG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 291.38, ALogP 3.74, HBA 5, HBD 1, PSA 68.02, QED 0.93
Compound (SMILES): O=C1C(Cl)=C(N2CCN(CCO)CC2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: PRBGVDJBMBBICU-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.79, ALogP 1.64, HBA 5, HBD 1, PSA 64.09, QED 0.77
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCC3)s2)c1
InChIKey: INABZXUADJUZSI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 368.44, ALogP 1.58, HBA 7, HBD 1, PSA 101.49, QED 0.8
Compound (SMILES): CCN=C(S)NNC(=O)c1cc(C2CC2)nc2ccccc12
InChIKey: BWHMBTNPHGQSHZ-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 314.41, ALogP 2.65, HBA 3, HBD 3, PSA 66.38, QED 0.35
Compound (SMILES): COc1ccccc1NC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3
InChIKey: VACKVZJJHIIAAQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.55, ALogP 3.85, HBA 7, HBD 2, PSA 89.71, QED 0.64
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccc(C)cc1
InChIKey: PVZIFOYVUXRKTQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 401.48, ALogP 3.24, HBA 6, HBD 0, PSA 57.23, QED 0.43
Compound (SMILES): CN(C)C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: RZILCCPWPBTYDO-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 = 10 nM (pChEMBL 8)
Descriptors: MW 232.21, ALogP 2.8, HBA 1, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): N#Cc1c(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)sc2c1CCC2
InChIKey: XNRWMRHPSWXMEG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.84, ALogP 4.03, HBA 5, HBD 1, PSA 74.48, QED 0.86
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2ccccc2c1
InChIKey: YVBIXROGJRXBAE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 348.81, ALogP 3.7, HBA 4, HBD 1, PSA 68.29, QED 0.78
Compound (SMILES): NNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
InChIKey: LUFLTVHAAVPJCI-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 293.33, ALogP 2.64, HBA 7, HBD 4, PSA 100.78, QED 0.42
Compound (SMILES): COC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C
InChIKey: ZXDFKGWMKIYSRO-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 298.39, ALogP 1.88, HBA 7, HBD 0, PSA 61.19, QED 0.49
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(-c2ccncc2)s1
InChIKey: JCDMBHFTBSXYAV-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 363.4, ALogP 3.82, HBA 7, HBD 1, PSA 93.8, QED 0.59
Compound (SMILES): S=C(Nc1ccccc1Oc1ccccc1)Nc1cccc(Cl)c1Cl
InChIKey: LUOBQRLHFTYMLA-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 389.31, ALogP 6.59, HBA 2, HBD 2, PSA 33.29, QED 0.49
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)C3COc4ccccc4O3)ccc12
InChIKey: ZXLGHUKKFPWWJW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.33, ALogP 2.88, HBA 5, HBD 1, PSA 77.77, QED 0.73
Compound (SMILES): COc1cc(C2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCO)ccc1OCCC(C)C
InChIKey: KWYWJDLKQKCSAO-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 479.58, ALogP 4.45, HBA 6, HBD 3, PSA 107.91, QED 0.4
Compound (SMILES): Cc1cccc(OCc2nnc(N)s2)c1
InChIKey: LEHTXDBYRBMBGG-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 221.28, ALogP 2.01, HBA 5, HBD 1, PSA 61.03, QED 0.86
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2)nc2nc(N3CCOCC3)sc12
InChIKey: CKEQESXHRMFYTM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 365.38, ALogP 4.21, HBA 5, HBD 0, PSA 38.25, QED 0.68
Compound (SMILES): CC(=O)Nc1ccccc1Nc1cc(C#N)c(C#N)cc1[N+](=O)[O-]
InChIKey: KOVPEEQWEAAAFZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.3, ALogP 3.04, HBA 6, HBD 2, PSA 131.85, QED 0.66
Compound (SMILES): CC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1
InChIKey: BWYDDIJSUBQWNS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 443.48, ALogP 1.24, HBA 8, HBD 1, PSA 124.31, QED 0.45
Compound (SMILES): COCCN(CCOC)c1nc(-c2ccccc2)nc2ccccc12
InChIKey: GKJOALAKKFHGPH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.42, ALogP 3.4, HBA 5, HBD 0, PSA 47.48, QED 0.63
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)C(C#N)c3nc4ccccc4n3C)cc2)n1
InChIKey: YCJMJTOZMPBFNE-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 369.43, ALogP 3.87, HBA 6, HBD 0, PSA 76.5, QED 0.51
Compound (SMILES): Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)c1
InChIKey: DLXMVFLSRXMKFA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.42, ALogP 3.2, HBA 4, HBD 2, PSA 59.59, QED 0.82
Compound (SMILES): O=C(O)c1sccc1Oc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1
InChIKey: KIGBPJPOWUVYEE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 393.42, ALogP 4.18, HBA 5, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): COc1ccc(C(CNC(=O)C(C)Oc2ccc(Br)cc2)N2CCOCC2)cc1
InChIKey: GYQDJQOVOLYZMO-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 463.37, ALogP 3.41, HBA 5, HBD 1, PSA 60.03, QED 0.65
Compound (SMILES): CCn1nnc2cc(C(=O)Nc3ccc(OC)cc3)ccc21
InChIKey: QWTCSDDDVCMYRE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.33, ALogP 2.71, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccccc1F)OCO2
InChIKey: XJYBIMIPKJZESP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.33, ALogP 2.56, HBA 5, HBD 1, PSA 81.7, QED 0.87
Compound (SMILES): Cc1cccc(NC(=O)CC2CCC2)c1
InChIKey: BNWWOYIUAJLUDM-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 203.28, ALogP 3.12, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CC(C)(C)C
InChIKey: VVPPJBFDCFDRPX-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 239.75, ALogP 4.02, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(O)cc2)CC1
InChIKey: KHOWEYYVJZGGIU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.3, ALogP 1.67, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cccnc1
InChIKey: YHDDOUXZNLIMJG-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.2, ALogP 2.65, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIKey: BRYSGTDRSIOCPS-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 386.5, ALogP 4.9, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): N=C(N)NC(=N)Nc1ccccc1.Sc1nc2ccccc2s1
InChIKey: HQXQVKSGCXSRGH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.47
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N(C)C)CC1
InChIKey: RUPWPMUDCDLZEW-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 300.41, ALogP -1.78, HBA 4, HBD 0, PSA 81.24, QED 0.61
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1
InChIKey: QZMZOJONSKRREH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.38, ALogP 1.11, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H]1O
InChIKey: IBYWUFHJUDTSOC-VODXULPGSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 281.23, ALogP -1.89, HBA 9, HBD 4, PSA 156.61, QED 0.49
Compound (SMILES): O=c1c2ccccc2n2c(-c3cccc(F)c3)nnc2n1Cc1ccccc1
InChIKey: KPQIPWMWHGDJMC-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 370.39, ALogP 3.9, HBA 5, HBD 0, PSA 52.19, QED 0.48
Compound (SMILES): C/C(Cl)=C\Cn1c(Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: JXZLJZZZOZWQAJ-PKNBQFBNSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.82, ALogP 2.32, HBA 7, HBD 1, PSA 73.85, QED 0.78
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1ccc2c(c1)C(=O)c1cc(F)ccc1-2
InChIKey: RDYCKZHXTUXBGI-WAYWQWQTSA-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 311.27, ALogP 2.62, HBA 3, HBD 2, PSA 83.47, QED 0.73
Compound (SMILES): CCOc1ccc(C(C)=O)cc1CC(C(N)=O)C(N)=O
InChIKey: ZPJGTDAOUFBLDH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 278.31, ALogP 0.42, HBA 4, HBD 2, PSA 112.48, QED 0.56