lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: BDSHHQZMJSYVRC-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.62, ALogP 3.71, HBA 8, HBD 1, PSA 66.41, QED 0.6
Compound (SMILES): CCCCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIKey: ZFBNEONZIBBYDW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.47, ALogP 3.47, HBA 7, HBD 2, PSA 104.29, QED 0.47
Compound (SMILES): Cc1nnc2c3cnn(-c4ccc(Cl)cc4)c3ncn12
InChIKey: NNEXLHRDZFMNFT-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 284.71, ALogP 2.43, HBA 6, HBD 0, PSA 60.9, QED 0.54
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(Br)o2)c1
InChIKey: OUWPNGLPMXJUPA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.32, ALogP 2.87, HBA 6, HBD 1, PSA 105.92, QED 0.61
Compound (SMILES): COc1ccc(Nc2nc(C)c(-c3ccccc3)s2)cc1
InChIKey: CXQRHTROIXULGA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.4, ALogP 4.87, HBA 4, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): c1ccc(-c2nnc(CSc3nnc(-c4ccncc4)n3Cc3ccco3)o2)cc1
InChIKey: VJQJZHYNSPQFGQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.47, ALogP 4.32, HBA 9, HBD 0, PSA 95.66, QED 0.36
Compound (SMILES): CCc1ccc2nc(O)c(CN(Cc3ccc(F)cc3)C(c3nnnn3CCN3CCOCC3)C(C)C)cc2c1
InChIKey: TUIDALUTYBXXBJ-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 547.68, ALogP 4.36, HBA 9, HBD 1, PSA 92.43, QED 0.3
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc2c(c1)OCO2
InChIKey: XELFYNSJCCHXCC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.47, ALogP 3.54, HBA 5, HBD 3, PSA 105.76, QED 0.56
Compound (SMILES): O=C(NCc1cccs1)c1ccc2c(c1)ncn2C1CCCC1
InChIKey: FNXDJJHWYLBWEG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.44, ALogP 4.14, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CCOc1ccc(Cc2c(Cl)nc(SC)nc2N(C)C)cc1
InChIKey: FHMLOVJXXSHWDS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.88, ALogP 3.91, HBA 5, HBD 0, PSA 38.25, QED 0.45
Compound (SMILES): CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)cc3)C(=O)N=C2S1
InChIKey: QBZQCXGJNIPMOE-PZNVHLGOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 504.57, ALogP 2.47, HBA 9, HBD 1, PSA 146.39, QED 0.48
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccco1
InChIKey: BDYAVYNVKSTXEJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.43, ALogP 3.4, HBA 4, HBD 2, PSA 57.51, QED 0.85
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: KGHBCMLYYGGYLW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.55, ALogP 4.14, HBA 6, HBD 1, PSA 101.74, QED 0.55
Compound (SMILES): Cc1cccc(NC2=NN=C(c3c[nH]c4ccccc34)CS2)c1
InChIKey: AULKVJVVPRNLHW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.42, ALogP 4.4, HBA 4, HBD 2, PSA 52.54, QED 0.74
Compound (SMILES): C=CCNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1-n1cncn1
InChIKey: PODRGWTXCOTSCU-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.51, ALogP 0.76, HBA 7, HBD 2, PSA 101.38, QED 0.53
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCC(Cc5ccccc5)CC4)ncn3n2)cc1
InChIKey: LDOKEGXRPBYRMH-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 514.63, ALogP 3.03, HBA 8, HBD 1, PSA 93.76, QED 0.33
Compound (SMILES): Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccc(Oc3ccccc3)c2)n1
InChIKey: AWJUNLCKTSHNJU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.53, ALogP 6.03, HBA 6, HBD 1, PSA 79.73, QED 0.35
Compound (SMILES): CCOC(=O)Cn1nc(/C=C/c2ccc(C(C)C)cc2)ccc1=O
InChIKey: YWKKQEUYOYROKW-JXMROGBWSA-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 326.4, ALogP 3.1, HBA 5, HBD 0, PSA 61.19, QED 0.77
Compound (SMILES): CCNc1nc(Sc2ccc(C)cc2)cc(C(F)(F)F)n1
InChIKey: UDEFZUKPTZAQED-UHFFFAOYSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 313.35, ALogP 4.39, HBA 4, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): Cc1nc2cc(NCc3nc4ccccc4n3Cc3ccccc3)ccc2n1C
InChIKey: UWXAGEXYGQYYBP-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 381.48, ALogP 4.89, HBA 5, HBD 1, PSA 47.67, QED 0.47
Compound (SMILES): Nc1nnnn1NCc1cccc(OCc2ccccc2)c1
InChIKey: XCHYCELRMQJATG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 296.33, ALogP 1.58, HBA 7, HBD 2, PSA 90.88, QED 0.72
Compound (SMILES): Cn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2sccc21
InChIKey: YEPJAFMNAVNQBJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.42, ALogP 3.69, HBA 3, HBD 2, PSA 49.82, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)no1
InChIKey: KVEHAVCOAZRLGB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.33, ALogP 3.88, HBA 6, HBD 1, PSA 85.32, QED 0.59
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3cccs3)o2)c(C)n1-c1ccccc1
InChIKey: ARHXSNGBUBHGRR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.51, ALogP 5.18, HBA 7, HBD 0, PSA 60.92, QED 0.33
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\C=C\c1ccco1
InChIKey: IWSCRHCKSMAHNO-VVGDYKIKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.32, ALogP 2.5, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccccc2F)cc1
InChIKey: FJAGYZRUNGYRMS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.53, ALogP 4.08, HBA 7, HBD 1, PSA 73.97, QED 0.41
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: UEXVSBKYGMARMU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.51, ALogP 1.13, HBA 5, HBD 3, PSA 120.6, QED 0.44
Compound (SMILES): CCOc1ccc(/C=C2/C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1
InChIKey: KUSRNXBGTZNERI-AQTBWJFISA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.39, ALogP 2.93, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): Cc1ccc(N2C(=O)CSC2c2cccnc2)cc1F
InChIKey: KGMJXIAHYFXEBM-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.35, ALogP 3.31, HBA 3, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)cc1Br
InChIKey: NXJRWOBHGHONDD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 395.28, ALogP 2.99, HBA 5, HBD 2, PSA 76.14, QED 0.78
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)N2CCC1CC2
InChIKey: WYLOZSIGADKNRC-LCYFTJDESA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 258.28, ALogP 2.23, HBA 4, HBD 0, PSA 63.45, QED 0.46
Compound (SMILES): COc1ccccc1-c1ccc(/C=C2/C=C(C)OC2=O)o1
InChIKey: PWZJTGPYFXAKIY-BENRWUELSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.3, ALogP 3.8, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): CCCCCCCN(C(=O)CCl)c1ccccc1C
InChIKey: UOBTZDWYQBWSHF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 281.83, ALogP 4.54, HBA 1, HBD 0, PSA 20.31, QED 0.51
Compound (SMILES): CC(=O)c1ccc(N=C(S)N2c3ccccc3CC2C)cc1
InChIKey: LJJXQLJOIQPZDX-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 310.42, ALogP 4.26, HBA 2, HBD 1, PSA 32.67, QED 0.39
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3cc(C)on3)cc2)cc1
InChIKey: QRHVSDMUQGFLBI-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 429.45, ALogP 2.89, HBA 7, HBD 2, PSA 127.6, QED 0.55
Compound (SMILES): CCCC(C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N
InChIKey: PTXCPCLVLNOEHC-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 449.6, ALogP 2.76, HBA 7, HBD 3, PSA 131.41, QED 0.54
Compound (SMILES): C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1
InChIKey: YMXUAJCFZILPQJ-UUBVMQSSSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 452.56, ALogP 3.29, HBA 5, HBD 2, PSA 114.09, QED 0.34
Compound (SMILES): COCCCNC(=O)c1c(NC(=O)c2ccccc2Cl)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: ONGRWPGYCBOOTO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 528.01, ALogP 5.3, HBA 6, HBD 2, PSA 98.14, QED 0.25
Compound (SMILES): Cc1ccc(C)c2nc(SCC(=O)NCc3cccs3)c(C#N)cc12
InChIKey: YPJRYNWORMMGEI-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 367.5, ALogP 4.19, HBA 5, HBD 1, PSA 65.78, QED 0.69
Compound (SMILES): O=C(NC(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: KBQNYCRXGJDAIJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 295.32, ALogP 0.94, HBA 5, HBD 1, PSA 84.71, QED 0.5
Compound (SMILES): Oc1nc(/C=C/c2ccccc2OC(F)F)nc2c1cnn2-c1ccccc1
InChIKey: WYQUENRSDJMEDQ-ZHACJKMWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 380.35, ALogP 4.29, HBA 6, HBD 1, PSA 73.06, QED 0.56
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=C(/C#N)c3ccc(Cl)cc3)ccc21
InChIKey: ZSLLGQIIRYZCIT-ZROIWOOFSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.78, ALogP 3.59, HBA 4, HBD 0, PSA 50.72, QED 0.53
Compound (SMILES): CCNc1nc(NC(C)C)nc(NS(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: WZZINJBAMYPIGV-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 370.87, ALogP 2.58, HBA 7, HBD 3, PSA 108.9, QED 0.69
Compound (SMILES): O=c1[nH]n(-c2cccc(Cl)c2)c2ncccc12
InChIKey: YGKIIOPVSTWANY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 245.67, ALogP 2.37, HBA 3, HBD 1, PSA 50.68, QED 0.72
Compound (SMILES): CCOc1ccccc1Nc1nnc(SCC(=O)NC(=O)c2cccn2C)s1
InChIKey: CCRNZRXNXMVZOU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.52, ALogP 3.07, HBA 9, HBD 2, PSA 98.14, QED 0.54
Compound (SMILES): CCOc1ccc(/C=C2\SC(N3CCc4ccccc4C3)=NC2=O)cc1
InChIKey: GFWYSMNJYTWKSW-UYRXBGFRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.47, ALogP 4.11, HBA 4, HBD 0, PSA 41.9, QED 0.77
Compound (SMILES): COc1ccc(C2NC(S)=NC3=C2CCc2ccccc23)cc1OC
InChIKey: UPWWMFGRFVAGGJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 352.46, ALogP 3.99, HBA 4, HBD 2, PSA 42.85, QED 0.82
Compound (SMILES): N#Cc1c(Cl)c(Cl)c2nnc(-c3ccc(Br)cc3)n2c1Cl
InChIKey: JRVFTZOQBIHIEK-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 402.47, ALogP 4.99, HBA 4, HBD 0, PSA 53.98, QED 0.54
Compound (SMILES): Cl.OC(COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CN1CCc2ccccc2C1
InChIKey: JGLQFGYYRUKNRX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.39, ALogP 5.52, HBA 3, HBD 1, PSA 32.7, QED 0.52
Compound (SMILES): Cc1oc(C)c2c(=O)ccc3c(c12)OC(N)=C(C#N)C3c1ccccc1Cl
InChIKey: BCTGNAOVRTWBHY-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 378.82, ALogP 4.28, HBA 5, HBD 1, PSA 89.25, QED 0.68
Compound (SMILES): Cc1cc(NC(c2cccnc2)c2c(C)[nH]c3ccccc23)no1
InChIKey: SUYGBHZVJJAAIY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.38, ALogP 4.37, HBA 4, HBD 2, PSA 66.74, QED 0.59
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c(C)n1-c1ccc(F)cc1
InChIKey: FLEVNUJKIYEZLD-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 411.43, ALogP 3.15, HBA 5, HBD 0, PSA 79.69, QED 0.43
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4C3[C@]23N=C(c2ccccc2)OC3=O)cc1
InChIKey: PMGLUWPDZIVUOU-BKTFGIEZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 507.59, ALogP 4.91, HBA 7, HBD 0, PSA 80.56, QED 0.47
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)NC(=O)NCc3ccccc3)o2)cc1
InChIKey: QDMYELRSZFORJL-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 398.44, ALogP 2.86, HBA 7, HBD 2, PSA 106.35, QED 0.59
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIKey: REAXWOBFFWIAMA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.86, ALogP 4.09, HBA 3, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C(Nc1ccc(/C=C/c2nc3ccccc3o2)cc1)c1ccc(F)cc1
InChIKey: LIPZVCMMXVVMIA-VGOFMYFVSA-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 358.37, ALogP 5.39, HBA 3, HBD 1, PSA 55.13, QED 0.53
Compound (SMILES): Cc1cccc(-n2ncc3c(NCCc4ccc(S(N)(=O)=O)cc4)ncnc32)c1
InChIKey: NOPLKRBRPNIYFU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.49, ALogP 2.43, HBA 7, HBD 2, PSA 115.79, QED 0.51
Compound (SMILES): CCCc1nc(SC2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: XILXEHSPXGCETJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.45, ALogP 2.01, HBA 7, HBD 0, PSA 69.78, QED 0.8
Compound (SMILES): O=C(c1cnn2ccccc12)N1CCc2ccccc21
InChIKey: XZBZNJKTCSLYJV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 263.3, ALogP 2.54, HBA 3, HBD 0, PSA 37.61, QED 0.68
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1
InChIKey: ZFBGQOLXKQLHAG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 412.47, ALogP 3.02, HBA 6, HBD 1, PSA 105.4, QED 0.64
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccc(OCC2CCCO2)cc1
InChIKey: KSIPTGMGRQLTEF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.45, ALogP 4.9, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): c1ccc(Nc2nc3ccccc3n3cnnc23)cc1
InChIKey: SVRXZMPDBNOCBH-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 261.29, ALogP 3.02, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): CC(=O)Nc1sc2c(c1C#N)CCCCC2
InChIKey: QNTQEXMSNPNQKP-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 234.32, ALogP 2.85, HBA 3, HBD 1, PSA 52.89, QED 0.76
Compound (SMILES): COc1ccccc1-c1noc(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: OXNUPLFRTPGXAW-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 342.35, ALogP 3.44, HBA 7, HBD 0, PSA 75.84, QED 0.68
Compound (SMILES): COC(=O)c1ccc(-c2nc3cc(Cl)c(N)cc3s2)cc1
InChIKey: JKSOIBPHRQWUFF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.79, ALogP 3.99, HBA 5, HBD 1, PSA 65.21, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)nc1
InChIKey: SZONZDUUDDTSNT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.4, ALogP 3.1, HBA 4, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): CC(=O)c1cn(CC(=O)Nc2ccccc2)c2ccccc12
InChIKey: RCROETTWTSMRJQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.34, ALogP 3.48, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): O=c1nc(N2CCOCC2)ccn1-c1nc(-c2ccccc2)sc1-c1ccccc1
InChIKey: VOAJPIATQMLAHU-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 416.51, ALogP 3.86, HBA 7, HBD 0, PSA 60.25, QED 0.51
Compound (SMILES): CCOc1ccc(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1
InChIKey: IAQKSXRFJKPYOR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 383.5, ALogP 4.52, HBA 6, HBD 2, PSA 55.29, QED 0.65
Compound (SMILES): C=CCN(CC=C)CCOc1cc(C)ccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: CPVIZDGHPPZWJF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.34, ALogP 2.96, HBA 4, HBD 0, PSA 55.61, QED 0.4
Compound (SMILES): CCOc1ccccc1N=C(S)NCC1CCCO1
InChIKey: FMLIXDNUJMKXJJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.39, ALogP 2.77, HBA 3, HBD 2, PSA 42.85, QED 0.49
Compound (SMILES): O=c1oc2ccccc2cc1-c1csc(Nc2nc3ccc(F)cc3s2)n1
InChIKey: VIRJIPVRGSSSBG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.44, ALogP 5.41, HBA 7, HBD 1, PSA 68.02, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)N2CCC(C)CC2)cc1C
InChIKey: CTLLIIRUGKHWKZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 231.34, ALogP 3.18, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCOc1ccccc1N(CC)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: DUIXHJVCJROUAT-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  3880 nM (pChEMBL 5.410999774932861)
Descriptors: MW 405.5, ALogP 4.19, HBA 5, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): c1ccc(-c2nc(NCCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: RCCJDYLQMYODQE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.45, ALogP 3.43, HBA 5, HBD 1, PSA 50.28, QED 0.69
Compound (SMILES): Cc1ccc2nc(O)c(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)cc2c1
InChIKey: RIQNYNZBIKGAOW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.55, ALogP 3.13, HBA 9, HBD 1, PSA 113.41, QED 0.48
Compound (SMILES): CCCCn1c(=O)c(C(=O)NCc2ccccc2)c(O)c2ccccc21
InChIKey: SUHCRFALJQHHDW-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.42, ALogP 3.44, HBA 4, HBD 2, PSA 71.33, QED 0.72
Compound (SMILES): COc1ccc(CNc2ncc(-c3ccc(Cl)cc3)n2C)c(OC)c1OC.O=C(O)C(=O)O
InChIKey: YBIJPGKNCPOCCI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.87, ALogP 4.38, HBA 6, HBD 1, PSA 57.54, QED 0.65
Compound (SMILES): COCCn1c(COc2ccc(OC)cc2)nc2ccccc21
InChIKey: RYQVREBOIVNRLW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.37, ALogP 3.27, HBA 5, HBD 0, PSA 45.51, QED 0.67
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccco2)c1
InChIKey: MEKUCHQKXBAKLQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.46, ALogP 3.94, HBA 6, HBD 2, PSA 97.12, QED 0.51
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)NC3CCCCC3)cc2)s1
InChIKey: FFUDCAHDJPGDDO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.52, ALogP 2.96, HBA 6, HBD 2, PSA 101.05, QED 0.78
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OC(C)C)cc2oc1=O
InChIKey: FVDNACJNNNZBAQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.32, ALogP 2.6, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): CCOC(=O)c1nnc(-c2ccc(C)cc2)nc1Oc1ccccc1Cl
InChIKey: AENNPOAOTGJSSF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.81, ALogP 4.47, HBA 6, HBD 0, PSA 74.2, QED 0.62
Compound (SMILES): CCOC(=O)N1CCC(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIKey: XAOUVNOSXLKQJY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.49, ALogP 1.64, HBA 9, HBD 1, PSA 143.68, QED 0.5
Compound (SMILES): Cc1csc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n1
InChIKey: VWKRATOETJIIRB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.49, ALogP 3.53, HBA 5, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(-c4ccc(C)c(C)c4)c(-c4ccco4)nc32)cc1
InChIKey: SVZNJVFJUBWOOB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.45, ALogP 4.76, HBA 6, HBD 0, PSA 65.85, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)cn1
InChIKey: FQDAFXQNCJCREI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 417.42, ALogP 3.15, HBA 6, HBD 1, PSA 97.83, QED 0.62
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)c2cccc(OC)c2)nc1
InChIKey: JYUVVMHJBCQESP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.33, ALogP 2.69, HBA 4, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): N#Cc1c2c(c(Nc3ccc(O)cc3)n3c1nc1ccccc13)CCC2
InChIKey: HLBVUEBBNPWRIH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 340.39, ALogP 4.3, HBA 5, HBD 2, PSA 73.35, QED 0.53
Compound (SMILES): COc1cc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c([N+](=O)[O-])cc1OC.O=C(O)C(=O)O
InChIKey: JEHGLWFPPCMNOO-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 416.43, ALogP 2.84, HBA 8, HBD 0, PSA 111.22, QED 0.48
Compound (SMILES): CN(C)C=O.Oc1cccc2c(NC(S)=Nc3ccc(OC(F)F)cc3)cccc12
InChIKey: JJHVPEDBPMWLQL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.48