lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(-n2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)c1
InChIKey: KMFKFZXHPQEOKT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 419.51, ALogP 4, HBA 6, HBD 1, PSA 77.13, QED 0.38
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIKey: NOKRKVHGRBJJJA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 3.8, HBA 4, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1
InChIKey: WOUSKEGPVJGDDQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.34, ALogP 3.32, HBA 6, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)c1
InChIKey: QRACHCMUNDSVHE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.33, ALogP 6.67, HBA 4, HBD 1, PSA 64.36, QED 0.32
Compound (SMILES): Clc1ccccc1-c1nn2c(COc3ccccc3)nnc2s1
InChIKey: JIRYKPLMCWVTQX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.81, ALogP 4.09, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COCCn1c(SCC(=O)N2CCCc3ccccc32)nc2ccccc2c1=O
InChIKey: INFSRXNXCAPNKQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.51, ALogP 3.11, HBA 6, HBD 0, PSA 64.43, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cnc(C)cn2)c(OC)c1
InChIKey: MJIYQRYGBYFYNC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 287.32, ALogP 1.73, HBA 5, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): CN(C)c1nc(SCCOC(=O)COc2ccc(Cl)cc2Cl)nc(N(C)C)n1
InChIKey: LTGJEFGBLZTULB-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 446.36, ALogP 3.02, HBA 9, HBD 0, PSA 80.68, QED 0.33
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)NC(=S)Nc1ccccc1
InChIKey: WIOLTXAAVZZVTJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.4, ALogP 2.19, HBA 4, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): O=S(=O)(c1cccc(NC(=S)N2CCN(c3ccccc3F)CC2)c1)C(F)F
InChIKey: HMROMHPEBIAEPY-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 429.49, ALogP 3.34, HBA 4, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cn2nnc(C(=O)Nc3c(C)cccc3C)c2N)c1
InChIKey: QOIXDWQCPMIQOB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.46, ALogP 2.98, HBA 6, HBD 3, PSA 114.93, QED 0.62
Compound (SMILES): CCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC(C)(C)SC3
InChIKey: ZGJXTGCOWLNMEG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.72, ALogP 5.28, HBA 7, HBD 0, PSA 55.2, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1CCCCCCC1
InChIKey: HXYUOCXDQUVMTI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.25, ALogP 4.68, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccco2)c(C)n1Cc1ccco1
InChIKey: NCCGRJXATBUXFI-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 327.34, ALogP 3.38, HBA 6, HBD 0, PSA 74.58, QED 0.51
Compound (SMILES): C=C(C)[C@H]1CC[C@]2(CO)CC[C@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12
InChIKey: FVWJYYTZTCVBKE-LRNVLHLPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 442.73, ALogP 7, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)CC1
InChIKey: DMXSESYFIYHLOH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 493.01, ALogP 2.95, HBA 7, HBD 1, PSA 79.16, QED 0.45
Compound (SMILES): C[C@@H](C(=O)NCc1nc2ccccc2[nH]1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: KJDVGQOKEWEUMJ-IVAQCHPYSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 496.61, ALogP 5.51, HBA 4, HBD 3, PSA 96.11, QED 0.28
Compound (SMILES): C[n+]1c(/C=C/c2ccc(O)c3ncccc23)[se]c2ccccc21
InChIKey: VLDIVFNMGMQROO-UHFFFAOYSA-O
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 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.3
Compound (SMILES): CC(C)=C1C2CCC1C(C(=O)NCc1ccccc1)C2C(=O)O
InChIKey: GGGLJXMPHPRWIQ-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 313.4, ALogP 3, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): O=C(Nc1ccsc1C(=O)O)c1ccc(Cl)cc1
InChIKey: ZRHGAUKMGQQAGN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.72, ALogP 3.35, HBA 3, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: QAWTZUXFYCOZPT-NDEPHWFRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.55, ALogP 5.54, HBA 2, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): CCc1nc(N2CCC3(CC2)OCCO3)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: NBPHSTDJNPRBLP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.9, ALogP 2.83, HBA 8, HBD 0, PSA 78.19, QED 0.65
Compound (SMILES): Cc1cc(C(=O)OCc2nc3ccccc3s2)c(C)o1
InChIKey: AYQRWVLKIAMNON-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 287.34, ALogP 3.86, HBA 5, HBD 0, PSA 52.33, QED 0.69
Compound (SMILES): COc1ccc(-c2nnc(N(C)C(=O)c3cccnc3)s2)cc1
InChIKey: IZQGDSKBKTUNTI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.38, ALogP 2.89, HBA 6, HBD 0, PSA 68.21, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(C(=O)/C=C2\NC(=O)CS2)cc1
InChIKey: UHLNJOPKVUCCER-RIYZIHGNSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 275.37, ALogP 2.87, HBA 3, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): COc1ccc(-n2nnnc2S(=O)(=O)Cc2ccc(C(=O)O)cc2)cc1
InChIKey: HVJZVJUGHTZBRR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.38, ALogP 1.34, HBA 8, HBD 1, PSA 124.27, QED 0.69
Compound (SMILES): COc1cc(OC)c(C(=O)Oc2ccc3c(c2)OCO3)cc1OC
InChIKey: NWLVTXLVLWNRTI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.31, ALogP 2.66, HBA 7, HBD 0, PSA 72.45, QED 0.62
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCN=C(S)Nc1cccc(F)c1
InChIKey: HQBBVEAGBIKPPL-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 447.37, ALogP 4.47, HBA 6, HBD 3, PSA 122.7, QED 0.11
Compound (SMILES): c1ccc2[nH]c(NC3=NCCC3)nc2c1
InChIKey: XUONEJZJTMHYNC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 200.24, ALogP 2.17, HBA 3, HBD 2, PSA 53.07, QED 0.74
Compound (SMILES): CCOC(=O)/C=C/c1ccc2oc3ccccc3c(=O)c2c1
InChIKey: KOYNZEQCHCSYBP-CSKARUKUSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 294.31, ALogP 3.52, HBA 4, HBD 0, PSA 56.51, QED 0.42
Compound (SMILES): COc1ccc(-n2c(=O)c(CCc3ccccc3)nc3cnc(N(C)C)nc32)cc1
InChIKey: ODGWZKOQOZSKFX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 401.47, ALogP 3.04, HBA 7, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): CNC1=NN=C(c2cc(C)n(-c3ccc(Cl)cc3)c2C)CS1
InChIKey: GKGQQMGABWPFEZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.86, ALogP 3.77, HBA 5, HBD 1, PSA 41.68, QED 0.91
Compound (SMILES): Cc1ccc(C2=[N+]([O-])C3(CCCCC3=O)N(O)C2(C)C)cc1
InChIKey: VZOBEMZKLQZTSU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 302.37, ALogP 2.62, HBA 4, HBD 1, PSA 66.61, QED 0.64
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nnc(-c4ccccc4)o3)c(=O)oc2c1
InChIKey: WRCXJNPCCIZIOQ-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 361.4, ALogP 4.36, HBA 6, HBD 0, PSA 72.37, QED 0.49
Compound (SMILES): COn1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cc21
InChIKey: MHBALAIGKBPJPB-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 293.15, ALogP 4.07, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): Cl.O=C(c1ccco1)N(CCCN1CCOCC1)c1nc(-c2ccc(F)cc2)cs1
InChIKey: RWLUWTMZLIXHOH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.49, ALogP 3.91, HBA 6, HBD 0, PSA 58.81, QED 0.59
Compound (SMILES): O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1COc2ccccc2O1
InChIKey: XQZXIXWNLSMLER-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.43, ALogP 3.84, HBA 6, HBD 1, PSA 64.86, QED 0.59
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2C(C=NCCO)=C1O
InChIKey: IRBGQOUNIAQKQW-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 50400 nM (pChEMBL 4.300000190734863)
Descriptors: MW 315.33, ALogP 2.3, HBA 6, HBD 2, PSA 92.26, QED 0.67
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIKey: NLBVXSWWQLHOSD-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 363.46, ALogP 5.36, HBA 3, HBD 1, PSA 58.37, QED 0.68
Compound (SMILES): O=C(O)c1ccc(/C=N\N=C2c3ccccc3-c3ccccc32)cc1
InChIKey: UDYNXPSETJWNEU-XKZIYDEJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 326.36, ALogP 4.24, HBA 3, HBD 1, PSA 62.02, QED 0.45
Compound (SMILES): O=C(Nc1cccc(F)c1)N(Cc1ccc(Cl)cc1)CC(O)C(F)(F)F
InChIKey: OXCANWVRLOKZDW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.76, ALogP 4.44, HBA 2, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): Cc1ccccc1/C=C\C1=NCCN1
InChIKey: GFIPROCAVXFHHK-SREVYHEPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 186.26, ALogP 2.01, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): CC(=O)NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: IMQLJHIBYUNQRP-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 45820 nM (pChEMBL 4.340000152587891)
Descriptors: MW 282.28, ALogP 0.25, HBA 5, HBD 3, PSA 113.37, QED 0.41
Compound (SMILES): COc1ccc(-n2c(C)c3c(OC)cccc(=O)c3c2C)cc1
InChIKey: GZXJKANMBOUTNJ-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 309.37, ALogP 3.62, HBA 4, HBD 0, PSA 40.46, QED 0.74
Compound (SMILES): CC(=O)C1=C(O)C=C(c2ccco2)CC1c1ccco1
InChIKey: HBBZBPYWCXOEEQ-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 270.28, ALogP 3.84, HBA 4, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1nnc(-c2ccncc2)o1
InChIKey: BEHPDWUBHLTQQO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 285.69, ALogP 3.02, HBA 5, HBD 0, PSA 68.88, QED 0.69
Compound (SMILES): CCOC(=O)NC(N(O)c1cccc(Cl)c1)C(Cl)(Cl)Cl
InChIKey: GGHPUKQPXKBPOZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.04, ALogP 3.98, HBA 4, HBD 2, PSA 61.8, QED 0.48
Compound (SMILES): CCOc1cc(CNCCCN2CCOCC2)cc(Br)c1OCC(=O)Nc1cccc(C(F)(F)F)c1.Cl
InChIKey: GDQUYLSQJCEUFG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 574.44, ALogP 4.7, HBA 6, HBD 2, PSA 72.06, QED 0.36
Compound (SMILES): CN(C(S)=NCCN1CCOCC1)C(c1ccccc1)c1ccccc1
InChIKey: MOCJBDPJFQWJBQ-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 369.53, ALogP 3.33, HBA 3, HBD 1, PSA 28.07, QED 0.48
Compound (SMILES): Cc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccco1
InChIKey: QWWARMPAKBZUOU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.31, ALogP 3.77, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): COc1ccccc1NC(=O)CCSc1ccc(C)cc1
InChIKey: LNPLXFLXNPGYHJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 301.41, ALogP 4.12, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): Br.CCOC(=O)c1c(CSC(=N)N)n(-c2ccc(C)cc2)c2cc(Br)c(OC(C)=O)cc12
InChIKey: MOJPRUBTEBCBHJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 504.41, ALogP 4.93, HBA 7, HBD 2, PSA 107.4, QED 0.21
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(Nc3ncccn3)n2)c1
InChIKey: LIJAMBPGZLWSNA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 311.37, ALogP 3.3, HBA 6, HBD 2, PSA 79.8, QED 0.77
Compound (SMILES): Nc1n[nH]c(SCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)n1
InChIKey: KZFDZCIQEBDPCT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 391.91, ALogP 3.92, HBA 6, HBD 3, PSA 96.69, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(NCC3CCCO3)c3ccccc3n2)cc1
InChIKey: WSTYMFXGRCOWBC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 350.38, ALogP 3.8, HBA 6, HBD 1, PSA 90.18, QED 0.56
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1C
InChIKey: IRJDEFVEKZYZIM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.97, ALogP 5.15, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): Cc1ccc(-n2nc(C)c(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)c2-n2cccc2)cc1
InChIKey: OTDKOZWHSJTTLF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 500.62, ALogP 4.36, HBA 6, HBD 1, PSA 58.33, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2cnccn2)CC3)cc1
InChIKey: PRJYERIEOZIHSO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.49, ALogP 3.04, HBA 5, HBD 1, PSA 87.66, QED 0.84
Compound (SMILES): Cc1cccc(C(=O)N2CCC(c3nc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)no3)CC2)c1
InChIKey: UQJOASSIWXUEKT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 496.59, ALogP 3.09, HBA 7, HBD 0, PSA 105.84, QED 0.53
Compound (SMILES): O=C(c1ccccc1)c1cc(-c2ccccc2)on1
InChIKey: MMPBSJHQGDKTRI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 249.27, ALogP 3.57, HBA 3, HBD 0, PSA 43.1, QED 0.67
Compound (SMILES): C=CCN(CC=C)Cc1c(C)nc2c(C)c(C)ccc2c1O
InChIKey: PDTAZOCERJJOKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.41, ALogP 4.04, HBA 3, HBD 1, PSA 36.36, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)no1
InChIKey: OHYWVAKXVLAQRM-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 366.41, ALogP 2.84, HBA 8, HBD 1, PSA 98.73, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(F)cc2)o1)N1CCCC1
InChIKey: GMUJCCQHMRCMCI-CSKARUKUSA-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 285.32, ALogP 3.72, HBA 2, HBD 0, PSA 33.45, QED 0.81
Compound (SMILES): CC1CC(C)CN(C(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccn2)C1
InChIKey: LSSXJXWTPOCTBM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.58, ALogP 3.5, HBA 7, HBD 0, PSA 68.09, QED 0.46
Compound (SMILES): C=CCN(c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1)S(C)(=O)=O
InChIKey: SZSOWAYHGPIZBB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.41, ALogP 2.8, HBA 5, HBD 1, PSA 109.62, QED 0.45
Compound (SMILES): O=C(CSCC(=O)N1CCCCC1)Nc1nc(-c2cccs2)cs1
InChIKey: RPWZZCTUIDMQCF-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 381.55, ALogP 3.56, HBA 6, HBD 1, PSA 62.3, QED 0.83
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZRYZIAVMCILNBY-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 393.9, ALogP 2.67, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: IGWYSUAQURPRAS-VQHVLOKHSA-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 355.35, ALogP 2.62, HBA 6, HBD 1, PSA 83.09, QED 0.63
Compound (SMILES): Cc1oc(C(=O)O)cc1CSCc1ccoc1C(=O)O
InChIKey: HRVDFCIZZAXAEH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 296.3, ALogP 3.01, HBA 5, HBD 2, PSA 100.88, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cccs3)n2)cc1
InChIKey: SSRICNPINMNFTA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.48, ALogP 3.6, HBA 7, HBD 2, PSA 101.8, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccccc1)Oc1coc(CSc2ncccn2)cc1=O
InChIKey: PCLUAMIJRTXRHI-BQYQJAHWSA-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 366.4, ALogP 3.34, HBA 7, HBD 0, PSA 82.29, QED 0.29
Compound (SMILES): S=C(NNC(=S)NC1CC2CCC1C2)NC1CC2C=CC1C2
InChIKey: NMEJFMNHQTZJIT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.53, ALogP 1.98, HBA 2, HBD 4, PSA 48.12, QED 0.35
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1ccccc1
InChIKey: FIINPMOXJPJVOG-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 347.44, ALogP 3.8, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): O=C(CCl)N1N=C(c2ccco2)CC1c1cccs1
InChIKey: ZBZGUXCOHGXIRI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.76, ALogP 3.26, HBA 4, HBD 0, PSA 45.81, QED 0.82
Compound (SMILES): CC(C)(C)SCCNC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: VCRKHWVESRJFNK-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 282.37, ALogP 2.86, HBA 4, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CC1CCc2nc(NC(=O)Cc3cccs3)sc2C1
InChIKey: KQPCZFONEGBNHT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.43, ALogP 3.51, HBA 4, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): Cc1cc(C)c2nc(N3CCC(C(=O)N4CCN(c5ncccn5)CC4)CC3)sc2c1
InChIKey: CDQJUARHGJYSLG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.59, ALogP 3.27, HBA 7, HBD 0, PSA 65.46, QED 0.63
Compound (SMILES): COc1ccccc1[C@]1(C)ON(c2ccccc2C(F)(F)F)C1=O
InChIKey: VBZOIBNXBLCDGK-INIZCTEOSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 337.3, ALogP 3.91, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)C(F)(F)F)cc3)sc2c1
InChIKey: SGUUFUYIWSZBTI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.34, ALogP 4.77, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): NC(=O)c1c(C(F)(F)F)cc(-c2ccccc2)nc1NCCO
InChIKey: AMOIOCCMKDUCBH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.29, ALogP 2.27, HBA 4, HBD 3, PSA 88.24, QED 0.79
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: QBWWTFQBGQOJEQ-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 533.05, ALogP 6.06, HBA 5, HBD 2, PSA 100.52, QED 0.33
Compound (SMILES): Sc1nc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: MKWVNTQJXOEFFY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Antagonist activity at human CAR LBD (151 to 349 residues) expressed in HepG2 cells co-expressed with pGL5-luc luciferase assessed as reduction in CAR activation measured after 1 to 4 hrs in presence of CITCO by LanthaScreen TR-FRET assay
Measurement: IC50 = 95719 nM (pChEMBL 4.019999980926514)
Descriptors: MW 317.21, ALogP 4.35, HBA 3, HBD 1, PSA 25.78, QED 0.53
Compound (SMILES): Clc1ccc(-n2ncc3c(N4CCCCCC4)ncnc32)cc1
InChIKey: XJIJEUCZMMGFGF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.82, ALogP 3.85, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)CC(c2ccco2)CC3=O)c(C)c1
InChIKey: PACPHBIBQHVQKU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.39, ALogP 4.34, HBA 5, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): Cc1nc(O)c(C(=O)/C=C/c2ccccc2)c2c1CCCC2
InChIKey: DLZBYQYRYCUQNS-VAWYXSNFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.37, ALogP 3.87, HBA 3, HBD 1, PSA 50.19, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1)c1csc2c1CCCCC2
InChIKey: ABSNYKFFXSGOPD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 285.41, ALogP 3.95, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCN1C(=O)/C(=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c2ccccc21
InChIKey: MNMIQJDTZORRKD-ZZEZOPTASA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 476.58, ALogP 3.63, HBA 7, HBD 0, PSA 67.55, QED 0.43
Compound (SMILES): Sc1cnc2ccccc2n1
InChIKey: INQXGZFDGDSRIF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 162.22, ALogP 1.92, HBA 3, HBD 1, PSA 25.78, QED 0.6
Compound (SMILES): CCCCNC(=O)Nc1nc2ccccc2s1
InChIKey: WCACAOOHRJEGAC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 249.34, ALogP 3.22, HBA 3, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]3CC[C@H]12
InChIKey: OSKSRZJTOIVWJT-BOXUHVKZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.52, ALogP 1.86, HBA 6, HBD 2, PSA 99.43, QED 0.31
Compound (SMILES): NC(=O)c1ccccc1NC(=O)Nc1cccc(Cl)c1
InChIKey: RUEFVAKVNKCOBJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.72, ALogP 3.08, HBA 2, HBD 3, PSA 84.22, QED 0.81