lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2csc(-c3ccccc3)n2)c(Cl)c1Cl
InChIKey: UCTQIAQYQMZDRZ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1210 nM (pChEMBL 5.916999816894531)
Descriptors: MW 398.34, ALogP 5.58, HBA 4, HBD 0, PSA 47.03, QED 0.58
Compound (SMILES): CCOc1ccc(-c2nnc(-c3ccccc3F)o2)cc1
InChIKey: PTXQSFWDRCFDAW-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 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 284.29, ALogP 3.94, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): Cc1ccc2cc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)c(O)nc2c1C
InChIKey: QPIMCMAFCQHBOH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 436.53, ALogP 4.83, HBA 4, HBD 2, PSA 68.7, QED 0.58
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(NC(=O)c4ccccc4OC)nc3C2)c(OC)c1
InChIKey: FYQTYHZBDUIZJY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 433.46, ALogP 3.67, HBA 7, HBD 1, PSA 99.64, QED 0.63
Compound (SMILES): CSc1nc(N)nc(SCCS(=O)(=O)c2ccc(Cl)cc2)c1C#N
InChIKey: GATDIJHMIZJTKV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 400.94, ALogP 2.87, HBA 8, HBD 1, PSA 109.73, QED 0.58
Compound (SMILES): Brc1ccc(CSc2nnc(-c3ccco3)o2)cc1
InChIKey: QNHLKXTUAQINRC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.2, ALogP 4.38, HBA 5, HBD 0, PSA 52.06, QED 0.66
Compound (SMILES): c1ccc2c(Nc3nc4c(s3)CCCC4)cccc2c1
InChIKey: FDAKNCSBKMVZJD-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 280.4, ALogP 4.92, HBA 3, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)CNc2ccc(OC(C)C)cc2)cc1
InChIKey: KYELDATUAXEVOY-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 298.39, ALogP 3.83, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): S=C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)N1CCOCC1
InChIKey: WOHXXLNZHJZIFM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.25, ALogP 4.26, HBA 3, HBD 0, PSA 25.61, QED 0.76
Compound (SMILES): CCOC(=O)c1cccc(Nc2ncnc3ccccc23)c1.Cl
InChIKey: RPKYQCBOBKELNK-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 293.33, ALogP 3.55, HBA 5, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3cc(C(C)(C)C)nn3C)sc2C)cc1
InChIKey: SKBYXPOHZGLAAR-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 384.51, ALogP 4.41, HBA 6, HBD 1, PSA 69.04, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: ZVJOXRHGUOMIHC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 398.85, ALogP 3.48, HBA 7, HBD 1, PSA 103.16, QED 0.79
Compound (SMILES): CCNc1nc(-c2cc3ccccc3o2)cs1
InChIKey: XSYQQTPYYMMRDN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 244.32, ALogP 3.99, HBA 4, HBD 1, PSA 38.06, QED 0.76
Compound (SMILES): CN(C)c1cccc(C(=O)NCC2CCCO2)c1
InChIKey: SUNHVMALZKDCNK-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 248.33, ALogP 1.66, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIKey: VFBYOVGWVAWRCW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 381.37, ALogP 2.32, HBA 10, HBD 0, PSA 105.16, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1NCCc1ccccc1)=NC1(CCCCC1)[N+]=2[O-]
InChIKey: DLICXRANLDJSBY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 1774.1 nM (pChEMBL 5.75)
Descriptors: MW 366.42, ALogP 2.53, HBA 5, HBD 1, PSA 93.6, QED 0.38
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CN2CCOCC2)cc1
InChIKey: OYXIJWPQSSWQBO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.41, ALogP 2.54, HBA 5, HBD 1, PSA 60.03, QED 0.91
Compound (SMILES): N#Cc1c(-c2cccc(F)c2)cc(-c2ccccc2)nc1Br
InChIKey: GRHYYXKLNQYSDD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.19, ALogP 5.19, HBA 2, HBD 0, PSA 36.68, QED 0.59
Compound (SMILES): COc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3F)CC2)cc1OC.Cl
InChIKey: AJAQJWXQHHSQIN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 494.6, ALogP 3.85, HBA 9, HBD 0, PSA 68.54, QED 0.37
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(-c3ccc(C)c(C)c3O)[nH]n2)cc1OC
InChIKey: MDJQAAOAXGMWDH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.46, ALogP 3.39, HBA 5, HBD 3, PSA 96.47, QED 0.57
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1
InChIKey: GGQOVVCYIKFWMM-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 378.82, ALogP 3.24, HBA 6, HBD 1, PSA 91.86, QED 0.63
Compound (SMILES): Cc1ccc2cc(CN(Cc3ccco3)C(=O)NC3CCCCC3)c(O)nc2c1C
InChIKey: DFWULDAOHNPELU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.51, ALogP 5.19, HBA 4, HBD 2, PSA 78.6, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc2cc(C)ccn2c1=O
InChIKey: BHAQEKYGTIQOGF-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 232.24, ALogP 1.18, HBA 5, HBD 0, PSA 60.67, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(N=Nc2ccc(O)cc2O)cc1
InChIKey: NGPGYVQZGRJHFJ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2945 nM (pChEMBL 5.53000020980835)
Descriptors: MW 259.22, ALogP 3.42, HBA 6, HBD 2, PSA 108.32, QED 0.5
Compound (SMILES): O=C(C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: CUADRWDCEMJIGI-OFSOJUDTSA-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 566.62, ALogP 5.47, HBA 5, HBD 1, PSA 62.24, QED 0.39
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nnc(C)n3N)sc2c1
InChIKey: ZZLDGCWUWXASNS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 350.43, ALogP 1.65, HBA 9, HBD 2, PSA 107.95, QED 0.53
Compound (SMILES): O=C(CSc1nnc(SCC(=O)c2ccco2)s1)c1ccco1
InChIKey: CRLJESMQYIUYIE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.45, ALogP 3.67, HBA 9, HBD 0, PSA 86.2, QED 0.44
Compound (SMILES): CCOc1ccc(C2Nc3cccc4cccc(c34)N2)cc1OC
InChIKey: NRYLOLDDNJKGCK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 320.39, ALogP 4.78, HBA 4, HBD 2, PSA 42.52, QED 0.73
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: NWVUOCGJELHXCJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.89, ALogP 2.38, HBA 6, HBD 1, PSA 94.17, QED 0.79
Compound (SMILES): Brc1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: AWSLTYZLUOJESZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 301.14, ALogP 4.17, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): CCN(CCCNC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1cccc(C)c1
InChIKey: UIKOWBSDFBMOPR-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 355.48, ALogP 3.79, HBA 3, HBD 2, PSA 65.2, QED 0.56
Compound (SMILES): CC(=O)N1CCN(C(=O)CC2OC(=O)c3ccccc32)CC1
InChIKey: BNAUHUMLQUDITK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.33, ALogP 0.98, HBA 4, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): CC1CCC(NC(=O)c2ccc(/C=C3\Oc4ccccc4N(C)C3=O)cc2)CC1
InChIKey: DBVKRAZJPGWQIK-JCMHNJIXSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.48, ALogP 4.39, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1
InChIKey: MDXBSQDWOQSRFD-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9015 nM (pChEMBL 5.039999961853027)
Descriptors: MW 364.79, ALogP 2.85, HBA 6, HBD 1, PSA 91.86, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(C(C)C)nc3ccccc23)no1
InChIKey: MGDZMXRQAZCEAN-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 342.42, ALogP 3.78, HBA 6, HBD 1, PSA 80.91, QED 0.56
Compound (SMILES): Cc1nnc(SCC(=O)Nc2nc3c(s2)CC(C)CC3)s1
InChIKey: NBULZJIKQWPWSO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.5, ALogP 3.16, HBA 7, HBD 1, PSA 67.77, QED 0.87
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1
InChIKey: HVLKDJSIDWXBSW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.54, ALogP 3, HBA 7, HBD 1, PSA 105.4, QED 0.64
Compound (SMILES): CCOc1cccc(NC(=O)CSc2nc(C)c3c(c2C#N)CCCC3)c1
InChIKey: LPEJECVDLDVRQG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 381.5, ALogP 4.27, HBA 5, HBD 1, PSA 75.01, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)s1
InChIKey: GGDBJDJGYZCPNT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 217.29, ALogP 3.31, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)s1
InChIKey: LFYXOGJPCWTKNZ-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 266.32, ALogP 1.27, HBA 4, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): CNc1oc(Cc2ccccc2)nc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DDKGLRCFSHULDW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 362.84, ALogP 3.79, HBA 5, HBD 1, PSA 72.2, QED 0.75
Compound (SMILES): Oc1ccc(-c2nccc(-c3cccs3)n2)cc1
InChIKey: DXGRYMLAIPDOCN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 6496 nM (pChEMBL 5.190000057220459)
Descriptors: MW 254.31, ALogP 3.58, HBA 4, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)N(Cc3ccco3)C(C)C(=O)NC(C)(C)C)cc12
InChIKey: JVQJAESWJNHISG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 464.59, ALogP 4.93, HBA 6, HBD 1, PSA 80.37, QED 0.44
Compound (SMILES): FC(F)(F)c1cnc(NN=C(S)Nc2ccccc2Cl)c(Cl)c1
InChIKey: KXLWGISGAYOVMY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.21, ALogP 5.13, HBA 3, HBD 3, PSA 49.31, QED 0.3
Compound (SMILES): COc1ccc(C2C=C(Nc3ccccc3)C(=O)N2c2ccccc2)cc1OC
InChIKey: SMCHVNBDEYDAJA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 386.45, ALogP 4.79, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): CCCC(=O)n1nc(-c2cccnc2)nc1N
InChIKey: AKHBGHIMIKHILP-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  17115.05 nM (pChEMBL 4.767000198364258)
Descriptors: MW 231.26, ALogP 1.36, HBA 6, HBD 1, PSA 86.69, QED 0.86
Compound (SMILES): CCC12CCCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32
InChIKey: RXPRRQLKFXBCSJ-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 = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): CC(=O)NC(N=C(S)Nc1ccc(N=Nc2ccccc2)cc1)C(Cl)(Cl)Cl
InChIKey: XGFZZURANXHOPT-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 6679 nM (pChEMBL 5.170000076293945)
Descriptors: MW 444.78, ALogP 5.63, HBA 4, HBD 3, PSA 78.21, QED 0.18
Compound (SMILES): CCn1c(S)nnc1-c1cccc(Br)c1
InChIKey: ZTCFXBKTZOKUQK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.18, ALogP 3.02, HBA 4, HBD 1, PSA 30.71, QED 0.86
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1NCc1ccc(Cl)cc1
InChIKey: AFILDYDBLXSSMU-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 315.79, ALogP 4.54, HBA 5, HBD 1, PSA 61.85, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1cnc2n(c1=O)CCS2
InChIKey: FJGYYALBERLCNB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 365.41, ALogP 3.39, HBA 6, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)cc2)n[nH]1
InChIKey: FDNYHBASQZFVBL-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N (1 to 120) site2 (unknown origin) expressed in Escherichia coli BL21-DE3 cells by NMR spectroscopy
Measurement: Kd = 1120000 nM (pChEMBL 2.950000047683716)
Descriptors: MW 206.18, ALogP 1.91, HBA 2, HBD 2, PSA 65.98, QED 0.79
Compound (SMILES): COc1ccc(Nc2c3c(nc4ccc(NC(=O)c5cc(Cl)ccc5OC)cc24)CCCC3)cc1OC
InChIKey: UWOISKIAQMNKSU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 518.01, ALogP 6.79, HBA 6, HBD 2, PSA 81.71, QED 0.28
Compound (SMILES): Cc1cc2ccccn2c1C(C[N+](=O)[O-])c1ccc(N(C)C)cc1
InChIKey: APASNXBLYGIDKZ-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 323.4, ALogP 3.72, HBA 4, HBD 0, PSA 50.79, QED 0.53
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)c1
InChIKey: NQMSEBLATRSYFN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.49, ALogP 3.43, HBA 5, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): N#CC(C#N)=C1C=C2C=C(N3CCOCC3)CCC2CC1
InChIKey: OTNNJFVMASNJEJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
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 IMP-1metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 6862 nM (pChEMBL 5.159999847412109)
Descriptors: MW 281.36, ALogP 2.68, HBA 4, HBD 0, PSA 60.05, QED 0.69
Compound (SMILES): Cc1ccc(C(C)C)c(OCCN=C(S)Nc2cccc3ccccc23)c1
InChIKey: FYHJDLFXYHVCBK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.54, ALogP 6.05, HBA 2, HBD 2, PSA 33.62, QED 0.24
Compound (SMILES): C=CCn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O
InChIKey: RWZJMNXCCWGBGH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 306.44, ALogP 4.04, HBA 5, HBD 1, PSA 37.79, QED 0.59
Compound (SMILES): Br.CC(C)(C)c1ccc(-c2csc(NNC3=NCCCCC3)n2)cc1
InChIKey: FEYYSMQPLBJMDD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.51, ALogP 5, HBA 5, HBD 2, PSA 49.31, QED 0.77
Compound (SMILES): Cc1cc(NCCCN2CCOCC2)n2ncc(-c3ccccc3)c2n1
InChIKey: YYGYBGNUANEBEB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 351.45, ALogP 2.84, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1
InChIKey: CVOORRKGTBHGFO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 491.52, ALogP 3.35, HBA 9, HBD 1, PSA 145.15, QED 0.35
Compound (SMILES): CCOc1ccc(-c2nc(CSCC(=O)NCCN3CCOCC3)c(C)o2)cc1
InChIKey: PWPWVSKNSIPQJT-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 419.55, ALogP 2.73, HBA 7, HBD 1, PSA 76.83, QED 0.63
Compound (SMILES): CCCS(=O)(=O)c1cnc(C2COc3ccccc3O2)nc1N
InChIKey: QOSVUAKVRYRTKA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 14375 nM (pChEMBL 4.840000152587891)
Descriptors: MW 335.39, ALogP 1.75, HBA 7, HBD 1, PSA 104.4, QED 0.91
Compound (SMILES): Cc1ccc(CNC(=O)C2c3ccccc3C(=O)N(C)C2c2c[nH]c3ccccc23)o1
InChIKey: LTPVYTFQTXJWIL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.48, ALogP 4.3, HBA 3, HBD 2, PSA 78.34, QED 0.52
Compound (SMILES): O=C(Oc1ccc2c(c1)OCO2)c1cc2c(s1)CCC2
InChIKey: MNCNCHAFAWQBGS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.32, ALogP 3.18, HBA 5, HBD 0, PSA 44.76, QED 0.63
Compound (SMILES): Cn1c(SCc2nc(-c3ccc(Br)cc3)no2)nnc1-c1ccco1
InChIKey: OZSGGICGVZNQLR-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 418.28, ALogP 4.18, HBA 8, HBD 0, PSA 82.77, QED 0.45
Compound (SMILES): Cc1ccc(NC2Nc3cc(C)nn3S2)c(C)c1
InChIKey: JFVYGJSNFKDCKT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 260.37, ALogP 3.13, HBA 5, HBD 2, PSA 41.88, QED 0.87
Compound (SMILES): Cl.Clc1ccccc1CN(Cc1ccco1)Cc1nnnn1C1CCCC1
InChIKey: IRPXIRZTYOVJIY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 371.87, ALogP 4.24, HBA 6, HBD 0, PSA 59.98, QED 0.62
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc2c(c1)OCO2
InChIKey: SQTQKXZXYWQYJX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.46, ALogP 3.42, HBA 5, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): c1ccc(OCc2nc(-c3ccccc3)no2)cc1
InChIKey: RWKAIPRJUBIJRL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 252.27, ALogP 3.32, HBA 4, HBD 0, PSA 48.15, QED 0.71
Compound (SMILES): CN(C)/C=C/C(=O)c1cnc(-c2cccc(Cl)c2)s1
InChIKey: BBRPNJVXRXNSIN-VOTSOKGWSA-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 292.79, ALogP 3.72, HBA 4, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): O=C(NCCC1=CCCCC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: FLFUAIGBRVFFNJ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 302.46, ALogP 4.14, HBA 1, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): COCCCn1c(N)c(C(=O)NCCC(C)C)c2nc3ccccc3nc21
InChIKey: FAZAOASEFRPREN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 369.47, ALogP 2.98, HBA 6, HBD 2, PSA 95.06, QED 0.6
Compound (SMILES): O=C1/C(=C\c2ccco2)SC(=S)N1Cc1ccccc1
InChIKey: AWTLVOFTBSNDPK-UKTHLTGXSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.39, ALogP 3.68, HBA 4, HBD 0, PSA 33.45, QED 0.64
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1ccc2nc(SCc3ccccc3F)sc2c1
InChIKey: BNFRLAFPQZSOCL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.57, ALogP 4.59, HBA 8, HBD 1, PSA 72.7, QED 0.42
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: UXPDAIRBPHPGNP-WMZJFQQLSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 424.2, ALogP 3.08, HBA 6, HBD 2, PSA 122.01, QED 0.34
Compound (SMILES): CCc1ccc(CNc2ccc3c(c2)ncn3C)cc1
InChIKey: PUUCZUBNYUXKOS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 265.36, ALogP 3.75, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): COc1cc(OC)c(-c2nn3c(C4CCCCC4)nnc3s2)cc1OC
InChIKey: SMXDSFKCGCQAEX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.47, ALogP 3.93, HBA 8, HBD 0, PSA 70.77, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccc(Cl)cc2)nc1N
InChIKey: DBMRKGDJNJUXND-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  5407.24 nM (pChEMBL 5.267000198364258)
Descriptors: MW 328.76, ALogP 2.88, HBA 6, HBD 1, PSA 83.03, QED 0.8
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCC2(CC1)CCN(C(=O)Oc1ccccc1)CC2
InChIKey: FAZNWJVYUDNPGI-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 411.48, ALogP 4.73, HBA 3, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/O[C@@H](C)CN3CCCc4nc(C)c(C)cc43)[C@@H]2O)c1
InChIKey: OQCLWPPJNYTFNO-AHPXHXAKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 517.63, ALogP 4.77, HBA 8, HBD 1, PSA 85.64, QED 0.45
Compound (SMILES): CCc1nnc(NC(=O)C2CCN(c3nccc(C)n3)CC2)s1
InChIKey: NIXCWEPEYWNRAG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.43, ALogP 2.05, HBA 7, HBD 1, PSA 83.9, QED 0.92
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(Nc2ncnc3ccccc23)c1
InChIKey: QLSMJIVZRRKZTM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 282.26, ALogP 2.99, HBA 6, HBD 2, PSA 101.18, QED 0.43
Compound (SMILES): Cl.O=C(/C=C/c1ccccc1)Nc1ccc(N2CCCCC2)cc1
InChIKey: OFSLNOSIVSEZCL-KYIGKLDSSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 306.41, ALogP 4.33, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(CN1CCOCC1)OC(=O)c1ccc(Br)cc1.Cl
InChIKey: VOLSKMCUQLGUPY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.21, ALogP 2.33, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccccc1
InChIKey: JRGTTZZSNMTLHT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.33, ALogP 2.28, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): Cc1ccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)cc1
InChIKey: JDJIWCZWIJBATK-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 348.5, ALogP 2.55, HBA 6, HBD 1, PSA 54.5, QED 0.85
Compound (SMILES): N#CC1=C(SCC(=O)NC23CC4CC(CC(C4)C2)C3)NC(=O)C(C#N)C12CCCCC2
InChIKey: ZYCSRVRFRYLACL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 438.6, ALogP 3.76, HBA 5, HBD 2, PSA 105.78, QED 0.7
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCc3ccccc32)c(C)c1
InChIKey: BCJDTHOAEVWTPQ-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 463.65, ALogP 4.76, HBA 4, HBD 1, PSA 52.65, QED 0.55
Compound (SMILES): Brc1cccc(-c2n[nH]c(-c3ccccc3)n2)c1
InChIKey: VRYXFIVTOLEXJZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.16, ALogP 3.9, HBA 2, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1
InChIKey: IKMAGILBALHHQY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.41, ALogP 4.18, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CC(C)Nc1oc(-c2cccc3ccccc23)nc1C#N
InChIKey: RGSLYFVYRJABDN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.33, ALogP 4.19, HBA 4, HBD 1, PSA 61.85, QED 0.78