lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-c2noc(CN(C(=O)CCc3ccccc3)C(C)C)n2)c1
InChIKey: KJYFUVMSJPSDEE-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 363.46, ALogP 4.41, HBA 4, HBD 0, PSA 59.23, QED 0.62
Compound (SMILES): CCCOc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCCO3
InChIKey: QOKJGJANOBIACH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 339.39, ALogP 3.72, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): CCN(CC)CCSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1
InChIKey: DTNJKCOOYBPVST-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.57, ALogP 4.66, HBA 6, HBD 0, PSA 46.84, QED 0.38
Compound (SMILES): Nc1c(N2CCCC2)c2ccccc2oc1=O
InChIKey: KUMMFXRVHNGDJZ-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 230.27, ALogP 1.98, HBA 4, HBD 1, PSA 59.47, QED 0.76
Compound (SMILES): Cc1cccc(C)c1Nc1ncnc(N)c1[N+](=O)[O-]
InChIKey: XLVNLAPBGJKTGY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 259.27, ALogP 2.33, HBA 6, HBD 2, PSA 106.97, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1
InChIKey: UDWLPPBHVNQRBL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 278.25, ALogP 2.44, HBA 7, HBD 0, PSA 112.06, QED 0.48
Compound (SMILES): Cc1ccc(-c2nc(-c3cccnc3)no2)c(C)c1
InChIKey: FNTAPUUITKZFQZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 251.29, ALogP 3.42, HBA 4, HBD 0, PSA 51.81, QED 0.7
Compound (SMILES): COCCn1nnnc1C(c1ccc(C)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: HBUCSMSUOCFZAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 450.54, ALogP 2.26, HBA 9, HBD 0, PSA 77.77, QED 0.52
Compound (SMILES): CC(=O)c1c(Nc2ccc3c(c2)OCCO3)oc(C)cc1=O
InChIKey: RHPONEYEXSDAPA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.3, ALogP 2.67, HBA 6, HBD 1, PSA 77.77, QED 0.88
Compound (SMILES): C#C[C@H](N)CCC(=O)O
InChIKey: BJNIHWSOVCDBHS-YFKPBYRVSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 127.14, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): Cc1cccc(COCC(Cc2ccccc2)N2CCN(C(=O)c3cccc(Cl)c3)CCC2=O)c1
InChIKey: OLTSDRUPPAPMPL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 491.03, ALogP 5.15, HBA 3, HBD 0, PSA 49.85, QED 0.44
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2ccccn2)=N[C@H]1c1cccc(C(F)(F)F)c1
InChIKey: KQAHHQFOZFPJHV-VWLOTQADSA-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 508.54, ALogP 5.29, HBA 6, HBD 1, PSA 66.82, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2nc[nH]n2)cc1
InChIKey: QTWFVXYPXUVZHJ-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 244.3, ALogP 2.35, HBA 3, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): CCCN1CCc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)C1
InChIKey: LNAZFNROEFHGSW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.53, ALogP 3.51, HBA 5, HBD 2, PSA 68.16, QED 0.79
Compound (SMILES): COc1ccccc1N(O)C1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIKey: DPEIVCCRZOZFHN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 391.22, ALogP 2.99, HBA 5, HBD 1, PSA 70.08, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=Nc2cccc(C)n2)cc1
InChIKey: BWYMAOHZBZWWMR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 315.4, ALogP 3.6, HBA 4, HBD 2, PSA 63.58, QED 0.39
Compound (SMILES): O=C(O)/C(=C\c1ccco1)NC(=O)c1cccc2ccccc12
InChIKey: PLGYDNAYLBRGQF-LFIBNONCSA-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 307.31, ALogP 3.29, HBA 3, HBD 2, PSA 79.54, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: SDHSIHRSGRNCPE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.86, ALogP 4.39, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1
InChIKey: ARBYJWIZNXNAEM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.76, ALogP 4.02, HBA 3, HBD 0, PSA 45.81, QED 0.86
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: HYGQZYIDZIFNKZ-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 256.31, ALogP 3.12, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n(-c2cccc(Cl)c2)n1
InChIKey: VCSUQZLXYTZUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.21, ALogP 5.23, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): Oc1nnc(CNc2cccc(C(F)(F)F)c2)c2ccccc12
InChIKey: ODFUMZBGOYJHIQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.29, ALogP 3.97, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): Cc1ccc(-n2c(C)cc(C3=NN=C(NC4CC4)SC3)c2C)cc1C
InChIKey: WOOZBUBGMIFTNL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.51, ALogP 4.27, HBA 5, HBD 1, PSA 41.68, QED 0.9
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)cc1
InChIKey: RECXNVIDPLENGY-GXDHUFHOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 342.38, ALogP 2.51, HBA 5, HBD 1, PSA 71.78, QED 0.53
Compound (SMILES): COc1ccc(OC)c(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)c1
InChIKey: KZEVIQGZHOESNJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.41, ALogP 3.63, HBA 6, HBD 1, PSA 86.48, QED 0.69
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1O
InChIKey: NRIDAVSQFACFHZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.49, ALogP 1.62, HBA 8, HBD 2, PSA 127.29, QED 0.57
Compound (SMILES): Cl.Cl.NCCSSCCN
InChIKey: YUFRRMZSSPQMOS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 152.29, ALogP 0.29, HBA 4, HBD 2, PSA 52.04, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(=O)c(/C=C(\O)c3ccc(Cl)cc3)nc2c1
InChIKey: RAFPVRPRXSPLBH-YBEGLDIGSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 391.83, ALogP 3.69, HBA 6, HBD 1, PSA 97.47, QED 0.68
Compound (SMILES): CCOc1ccc(CNC2CCCc3ccccc32)cc1.O=C(O)C(=O)O
InChIKey: JVOQWUBXMSKWSA-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 281.4, ALogP 4.25, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): COC(=O)c1sc2ccccc2c1NC(=O)c1coc2ccccc2c1=O
InChIKey: BOQOXQXVYPIRPC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 379.39, ALogP 4.05, HBA 6, HBD 1, PSA 85.61, QED 0.54
Compound (SMILES): CN(C)C(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIKey: JLZDKNJXWPLGFL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.42, ALogP 3.99, HBA 5, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): COc1ccc([C@@H](Nc2ncccn2)c2cc3c(cc2O)OCO3)cc1
InChIKey: IJLYHFDMMYWAIQ-GOSISDBHSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 351.36, ALogP 3.12, HBA 7, HBD 2, PSA 85.73, QED 0.73
Compound (SMILES): O=C1NC(c2ccccn2)Nc2sc3c(c21)CCC3
InChIKey: BWQWUWOYVDXHPK-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 271.35, ALogP 2.49, HBA 4, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2nnc(SCC(=O)N3CCCc4ccccc43)s2)c1
InChIKey: DNZXFXHFWALAKO-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 438.58, ALogP 4.48, HBA 6, HBD 1, PSA 75.19, QED 0.47
Compound (SMILES): Cc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)o1
InChIKey: FCASVFSUSVDWJJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.46, ALogP 3.24, HBA 7, HBD 1, PSA 96.36, QED 0.59
Compound (SMILES): CNC(=O)c1[nH]nc2c1CCc1cc(OC)ccc1-2
InChIKey: KYKCGMDBAXTYMX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 257.29, ALogP 1.54, HBA 3, HBD 2, PSA 67.01, QED 0.86
Compound (SMILES): O=C(Cc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: WEKCFNFPWZCSIS-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 254.28, ALogP 2.88, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: CDFZCDPBBNYZRM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.37, ALogP 1.62, HBA 7, HBD 1, PSA 100.16, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(C)S2
InChIKey: DEWXZFBKYPVHDF-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 238.31, ALogP 2.77, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2cccs2)n1
InChIKey: HBYYVOLROLMNNA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 296.37, ALogP 2.56, HBA 6, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): c1ccc2nc(-c3nc4ccccc4[nH]3)ccc2c1
InChIKey: XSJAMRUTJCSRNB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 9190.5 nM (pChEMBL 5.039999961853027)
Descriptors: MW 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): Cc1cc(C)c2cc(CN(CCO)C(c3nnnn3Cc3ccc(F)cc3)C(C)C)c(O)nc2c1
InChIKey: JDAHORHLNSAIED-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 478.57, ALogP 3.92, HBA 8, HBD 2, PSA 100.19, QED 0.38
Compound (SMILES): COc1ccc2c(CC(=O)OCC(=O)c3ccc(F)cc3)coc2c1
InChIKey: QGEFTTRHZUTUSL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.32, ALogP 3.55, HBA 5, HBD 0, PSA 65.74, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)c3ccccc3C2=O)C2c3ccccc3C=NN21
InChIKey: LTYALSLLBKTIJI-ZXABPTRBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 523.55, ALogP 4.86, HBA 8, HBD 0, PSA 119.18, QED 0.21
Compound (SMILES): Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1-c1ccc(O)cc1
InChIKey: BWXXUFGRRUXBMA-ZSOIEALJSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.43, ALogP 3.29, HBA 5, HBD 2, PSA 54.26, QED 0.66
Compound (SMILES): CC(C)CNC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIKey: IEIAFRZONDJLHQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.78, ALogP 1.29, HBA 6, HBD 2, PSA 127.64, QED 0.4
Compound (SMILES): Cc1ccc(-c2c(C#N)c(N)n(-c3ccccc3)c(=O)c2C#N)cc1
InChIKey: KUJZANCSHCSPOJ-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.36, ALogP 3.14, HBA 5, HBD 1, PSA 95.6, QED 0.78
Compound (SMILES): O=c1oc2c(CN3CCOCC3)c(O)c(Cl)cc2c2c1CCCC2
InChIKey: INRMSLZELQFEHY-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 349.81, ALogP 2.86, HBA 5, HBD 1, PSA 62.91, QED 0.84
Compound (SMILES): COc1ccc(-c2noc(Cn3c(=O)c4ccccc4n(CC(=O)Nc4cccc(C(F)(F)F)c4)c3=O)n2)cc1
InChIKey: QRDNUZUFAAZDMS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 551.48, ALogP 3.93, HBA 9, HBD 1, PSA 121.25, QED 0.33
Compound (SMILES): O=C(C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCCCO)O1)N1CCOCC1
InChIKey: YNLIFEKUUUXABR-QFBILLFUSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 440.33, ALogP 2.81, HBA 5, HBD 1, PSA 68.23, QED 0.66
Compound (SMILES): CCCc1cc(=O)oc2cc(OCc3ccc(C(=O)O)o3)ccc12
InChIKey: BWFBOGJOAIHDFG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.32, ALogP 3.62, HBA 5, HBD 1, PSA 89.88, QED 0.7
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(S(=O)(=O)NCc2cccnc2)cc1
InChIKey: CNSDZXRUJHLHSO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.48, ALogP 2.62, HBA 4, HBD 2, PSA 88.16, QED 0.81
Compound (SMILES): Cn1c(=O)c2c(nc(NC3CCCCC3)n2CC(=O)C23CC4CC(CC(C4)C2)C3)n(C)c1=O
InChIKey: WJUNOUCEGRCGDV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.59, ALogP 2.96, HBA 8, HBD 1, PSA 90.92, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(Br)s1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: VFNVPDFJOGDOIU-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 472.82, ALogP 4.22, HBA 5, HBD 0, PSA 53.51, QED 0.57
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3oc(SC4CCOC4=O)nc3c2)cc1
InChIKey: NOWOOBYETVYTST-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 420.47, ALogP 3.04, HBA 8, HBD 1, PSA 107.73, QED 0.61
Compound (SMILES): Clc1ccccc1-c1cc(NCc2ccccc2)ncn1
InChIKey: RTYBBVZWFHJOJO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.77, ALogP 4.41, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CCC(=O)N(CCC(c1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc(OC(C)C)cc1
InChIKey: HBYXWPJGCVXNIN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 459.59, ALogP 6.16, HBA 4, HBD 0, PSA 48, QED 0.36
Compound (SMILES): CCCCCCCCCC(=O)OCC(O)CO
InChIKey: LKUNXBRZDFMZOK-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of GST-tagged human VHR using pNpp as substrate after 30 mins
Measurement: IC50 = 98200 nM (pChEMBL 4.010000228881836)
Descriptors: MW 246.35, ALogP 2.02, HBA 4, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): O=C(O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21
InChIKey: LWLHLLRWLCOLHF-CXUHLZMHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 468.26, ALogP 3.15, HBA 5, HBD 2, PSA 108.71, QED 0.45
Compound (SMILES): Cn1c2ccc(F)cc2c2nc3ccccc3nc21
InChIKey: LGWYSDDBRZPJIX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-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 = 1169 nM (pChEMBL 5.929999828338623)
Descriptors: MW 251.26, ALogP 3.41, HBA 3, HBD 0, PSA 30.71, QED 0.48
Compound (SMILES): COc1nc2ccccc2c(=O)n1OCC(C)C
InChIKey: DYFMYTOWFJTYJD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.28, ALogP 1.49, HBA 5, HBD 0, PSA 53.35, QED 0.82
Compound (SMILES): Cn1cccc1C(=O)C(=O)Nc1ccc(Cl)cc1
InChIKey: XXMXAARVVSNIPY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 262.7, ALogP 2.5, HBA 3, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccccn1
InChIKey: VKPMTGRKRHPLGR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.28, ALogP 2.94, HBA 5, HBD 0, PSA 93.41, QED 0.41
Compound (SMILES): Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccco2)cc1
InChIKey: QJXUQTNPYSTTFZ-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 reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 8175 nM (pChEMBL 5.090000152587891)
Descriptors: MW 467.55, ALogP 3.17, HBA 7, HBD 3, PSA 144.55, QED 0.49
Compound (SMILES): COc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)c1
InChIKey: STYZESLYMQLMDW-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 384.39, ALogP 3.95, HBA 5, HBD 0, PSA 72.64, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)CC1
InChIKey: QDCFLPBGKWAMKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.54, ALogP 2.73, HBA 6, HBD 1, PSA 91.31, QED 0.74
Compound (SMILES): CC(=O)NNC(=S)NC(=O)c1ccccc1
InChIKey: ISZGNMGBRFLINK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 237.28, ALogP 0.34, HBA 3, HBD 3, PSA 70.23, QED 0.49
Compound (SMILES): Cc1ccc(F)cc1N=C(S)NCCc1ccccc1
InChIKey: KRCFIRKWDBSBNE-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 42812 nM (pChEMBL 4.369999885559082)
Descriptors: MW 288.39, ALogP 3.88, HBA 1, HBD 2, PSA 24.39, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccco4)cc3n2)cc1
InChIKey: YJNQTXKPYWDWNA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 352.78, ALogP 4.23, HBA 5, HBD 1, PSA 72.95, QED 0.6
Compound (SMILES): O=C(COC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1ccccc1)Nc1ccccc1
InChIKey: RBOIWCBJNIHPBQ-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 547.56, ALogP 3.43, HBA 8, HBD 3, PSA 149.13, QED 0.22
Compound (SMILES): CCc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)s1
InChIKey: FXEXJPWSNQIZHC-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 342.47, ALogP 2.89, HBA 6, HBD 1, PSA 73.36, QED 0.91
Compound (SMILES): CSc1nc2ccccc2cc1/C=C(\C#N)c1ccc(Cl)cc1Cl
InChIKey: CEWIQIHEXPFQRS-NTEUORMPSA-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 371.29, ALogP 6.33, HBA 3, HBD 0, PSA 36.68, QED 0.4
Compound (SMILES): Cc1onc(-c2ccccc2)c1CNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: AJKNDSFVCHTQTN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.35, ALogP 4.99, HBA 3, HBD 2, PSA 67.16, QED 0.68
Compound (SMILES): Cc1ccc2nc(-c3c[nH]c4ccccc34)c(Nc3ccccc3)n2c1
InChIKey: WCKUXFTXDQKKSK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 338.41, ALogP 5.53, HBA 3, HBD 2, PSA 45.12, QED 0.45
Compound (SMILES): Cc1cc(NC(=O)CSc2ncnc3c2cnn3-c2cccc(Cl)c2)no1
InChIKey: JKJULAMRVZMLOW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 400.85, ALogP 3.5, HBA 8, HBD 1, PSA 98.73, QED 0.4
Compound (SMILES): CCCCCn1c(SCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ZNKHQWGJWCXYRV-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1852, AID2335, AID2337, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.49, ALogP 2.95, HBA 6, HBD 1, PSA 72.68, QED 0.49
Compound (SMILES): COCCCNCCOCCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O
InChIKey: MCQVYCHTSKJBNU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 343.9, ALogP 3.66, HBA 4, HBD 1, PSA 39.72, QED 0.62
Compound (SMILES): O=C(Cc1nc(-c2ccc(Br)s2)cs1)NCCN1CCOCC1
InChIKey: COSYMTAJOPRRCT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.37, ALogP 2.62, HBA 6, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): CCC(=O)Nc1nc2ccccc2n1CCN(CC)CC
InChIKey: ILDRFQKSQUNNNO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 288.39, ALogP 2.73, HBA 4, HBD 1, PSA 50.16, QED 0.85
Compound (SMILES): Brc1ccc(-c2cnnc(N3CCCC3)n2)cc1
InChIKey: LPFQBJQHKKFPMN-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 305.18, ALogP 2.9, HBA 4, HBD 0, PSA 41.91, QED 0.86
Compound (SMILES): Cc1ccccc1CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JSEHMYQYEFMXGS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.34, ALogP 2.38, HBA 4, HBD 1, PSA 89.31, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2[nH]cnc2C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: VGAQYJZNYDDVIZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 389.46, ALogP 2.93, HBA 4, HBD 2, PSA 81.33, QED 0.72
Compound (SMILES): O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)oc1ccccc12
InChIKey: ZPFAVQMWSZXURJ-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 381.41, ALogP 3.79, HBA 5, HBD 1, PSA 77.77, QED 0.58
Compound (SMILES): CC1=C[C@H]2Cc3cc(C)cc(C)c3S(=O)(=O)[C@@H]2C=C1
InChIKey: FDMIATBYUNDTRD-DZGCQCFKSA-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 274.38, ALogP 3.13, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): CCN1CCc2c(C#N)c(NCc3ccccc3)nc(NCCO)c2C1
InChIKey: XEFHXANTZBMWQK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.45, ALogP 2.35, HBA 6, HBD 3, PSA 84.21, QED 0.71
Compound (SMILES): CCC(C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(OC)cc1
InChIKey: BRIVLQZOUPGFGF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.48, ALogP 4.32, HBA 7, HBD 0, PSA 74.83, QED 0.43
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIKey: LMEULPZHUWOZPJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.53, ALogP 3.13, HBA 4, HBD 1, PSA 83.55, QED 0.78
Compound (SMILES): Cc1cc(C)n(Cc2ccc(NC(=O)c3nn(C)cc3[N+](=O)[O-])cc2)n1
InChIKey: UPVPOYQQRUAYDG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 354.37, ALogP 2.44, HBA 7, HBD 1, PSA 107.88, QED 0.56
Compound (SMILES): COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)o1
InChIKey: XJSRTQUZHVMKGP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.48, ALogP 2.42, HBA 7, HBD 1, PSA 114.63, QED 0.75
Compound (SMILES): CCC(C)NC(=O)c1cc(-c2cccc(OC)c2)on1
InChIKey: IUMLXTKGMWZGHA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.32, ALogP 2.88, HBA 4, HBD 1, PSA 64.36, QED 0.91
Compound (SMILES): COc1cccc(-c2ccc3c(N)c(C(=O)Nc4cc(C(F)(F)F)ccc4OC)sc3n2)c1
InChIKey: CJQAINXKLCVTQA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 473.48, ALogP 5.83, HBA 6, HBD 2, PSA 86.47, QED 0.38
Compound (SMILES): Cc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1C1CC1
InChIKey: KZOJADBWAIIGOZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.42, ALogP 2.37, HBA 7, HBD 2, PSA 99.82, QED 0.5