lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC12COC3(C(=O)Nc4ccccc4F)CC1CCC32C
InChIKey: OHKJWTRFAPRVBN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.35, ALogP 3.36, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)COC(=O)c2ccc(N)cc2)C1
InChIKey: KUQBKQHETRHGIG-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 333.43, ALogP 3.43, HBA 5, HBD 1, PSA 78.62, QED 0.66
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1
InChIKey: VDQQIKCDAABCQX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.52, ALogP 2.51, HBA 7, HBD 1, PSA 101.49, QED 0.73
Compound (SMILES): CCOC(=O)Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O
InChIKey: XHHPTXMYUKRHCX-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 = 100 nM (pChEMBL 7)
Descriptors: MW 317.28, ALogP 0.68, HBA 8, HBD 0, PSA 91.9, QED 0.66
Compound (SMILES): CC(=O)NCCc1nc2ccccc2n1CCCCOc1ccc(Cl)cc1
InChIKey: DSZBECSXCSIWMO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.9, ALogP 4.23, HBA 4, HBD 1, PSA 56.15, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)n3C)cc1Cl
InChIKey: ZYERFKJQJMWKFN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.94, ALogP 4.47, HBA 5, HBD 2, PSA 71.3, QED 0.65
Compound (SMILES): C=CC(=O)NCNC(=O)C=C
InChIKey: ZIUHHBKFKCYYJD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 154.17, ALogP -0.45, HBA 2, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): CC(c1ccccn1)N(CCN(C)C)C(S)=Nc1cccc(F)c1
InChIKey: CQEBDJKIWNUQBK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.48, ALogP 3.76, HBA 3, HBD 1, PSA 31.73, QED 0.49
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2
InChIKey: DSHBALNIPCXQFC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 412.53, ALogP 5.37, HBA 3, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): CC1CCCCN1C(=O)COC(=O)c1[nH]nc2ccccc12
InChIKey: RXBSJXBWEACSQI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.35, ALogP 2.12, HBA 4, HBD 1, PSA 75.29, QED 0.88
Compound (SMILES): O=C(Nc1nncs1)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIKey: NGRGJBMARGRWOI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 62890 nM (pChEMBL 4.199999809265137)
Descriptors: MW 366.4, ALogP 2.1, HBA 6, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): COc1ccc(-c2noc(N3CCC(C(=O)N4CCN(c5ccccc5F)CC4)CC3)n2)cc1
InChIKey: CQDCYCFSFRTEMA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.53, ALogP 3.45, HBA 7, HBD 0, PSA 74.94, QED 0.57
Compound (SMILES): CCC(=O)c1ccccc1OCCCN1CCC(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: BLPGJVXKPNELRT-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 365.52, ALogP 5, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c(S)nc(CC(C)C)nc21
InChIKey: SQMQOJWODGYNSD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.41, ALogP 1.39, HBA 7, HBD 1, PSA 69.78, QED 0.68
Compound (SMILES): O=C(c1cnn2ccccc12)N1CCCc2ccccc21
InChIKey: QZDNLBVOEIYCGV-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 277.33, ALogP 2.93, HBA 3, HBD 0, PSA 37.61, QED 0.69
Compound (SMILES): CCc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)cc1
InChIKey: CDRWQTJNYCAGEZ-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 11560 nM (pChEMBL 4.940000057220459)
Descriptors: MW 349.39, ALogP 3.57, HBA 3, HBD 4, PSA 90.46, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cn(C)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)c(C)c1
InChIKey: YXICLWUTFYXANG-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 443.54, ALogP 2.88, HBA 6, HBD 0, PSA 62.62, QED 0.62
Compound (SMILES): CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(O)c(O)c1
InChIKey: AOCGQJYXYBCNEP-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 324.34, ALogP 2.45, HBA 4, HBD 4, PSA 98.66, QED 0.65
Compound (SMILES): CC(=O)c1cccc(CN2CCCC(C(=O)c3ccc4c(c3)OCO4)C2)c1
InChIKey: UJZLLPNINZSONY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.43, ALogP 3.71, HBA 5, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): O=C1NC(CCc2ccccc2)C(=O)N1Cc1cccc2ccccc12
InChIKey: JQKZUAPOKUXRMW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.41, ALogP 3.89, HBA 2, HBD 1, PSA 49.41, QED 0.71
Compound (SMILES): COc1cccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)c1
InChIKey: WYURXELJKWCTIM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.91, ALogP 4.08, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CCCC(=O)Nc1nc(C(=O)OCC)cs1
InChIKey: KVTPGKJQXZMOGB-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 242.3, ALogP 2.06, HBA 5, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): CC(C)c1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1
InChIKey: OLWXGJVLBIQIAF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 439.53, ALogP 3.75, HBA 5, HBD 0, PSA 84.66, QED 0.57
Compound (SMILES): O=C(Nn1cnnc1)c1ccccc1-c1ccccc1
InChIKey: QVTIZIRIKSBJQX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.29, ALogP 2.33, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): COc1c(C(=O)NC(=S)Nc2nnn(C)n2)cc2ccccc2c1Br
InChIKey: VFWAXGRDJKQWCW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.28, ALogP 2.26, HBA 7, HBD 2, PSA 93.96, QED 0.63
Compound (SMILES): C=CCNC(=S)NCCCCC1NC(=S)N(CC=C)C1=O
InChIKey: VYTLFQKHNGWPRK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.49, ALogP 1.08, HBA 3, HBD 3, PSA 56.4, QED 0.33
Compound (SMILES): Cc1ccc(CNC(=O)c2nn(C)c3c2CSc2ccc(C)cc2-3)cc1
InChIKey: QGQJTPMTFNECFC-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 363.49, ALogP 4.24, HBA 4, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): O=C(O)C(=O)O.O=C(c1cccnc1)N1CCN(CCCc2ccccc2)CC1
InChIKey: NXYAOBXJYPLGLH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.41, ALogP 2.47, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): [N-]=[N+]=CC(=O)c1ccnc(C(=O)C=[N+]=[N-])c1
InChIKey: YEONCZYIBIRMQW-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 215.17, ALogP 0.05, HBA 3, HBD 0, PSA 119.83, QED 0.3
Compound (SMILES): C[C@@]1(O)CCOC(=O)C1
InChIKey: JYVXNLLUYHCIIH-ZCFIWIBFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 130.14, ALogP 0.07, HBA 3, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): Oc1nc(Nc2ccc(Cl)cc2Cl)sc1/C=C1\C=Nc2ccccc21
InChIKey: CIPNODLBEYNKGK-JXMROGBWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.28, ALogP 6.16, HBA 5, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): CCOC(=O)c1ccccc1NS(=O)(=O)c1ccccc1
InChIKey: VCQDIVAWQBPCHU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 305.36, ALogP 2.66, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): O=C(CSc1nc(-c2cccc(F)c2)[nH]c1-c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: XMGDDVQIJNWODC-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 461.52, ALogP 5.38, HBA 5, HBD 2, PSA 76.24, QED 0.38
Compound (SMILES): CC(=O)Nc1ccccc1OC(C)C(=O)N1CC(C)CC(C)C1
InChIKey: CQKUXIHJJBNVMQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.42, ALogP 2.92, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): CCCNC(=O)C1CC(=O)N(c2ccc(OCc3ccc(F)cc3)cc2)C1
InChIKey: PSGAHRIDWAIBPV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 370.42, ALogP 3.28, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): Cn1nnnc1SCCCNCc1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: IVEYAOZRNCFLTG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.94, ALogP 3.71, HBA 7, HBD 1, PSA 64.86, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNCc1ccco1.O=C(O)C(=O)O
InChIKey: PVCDESRKNDEGAR-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 391.49, ALogP 2.49, HBA 5, HBD 2, PSA 91.65, QED 0.76
Compound (SMILES): CCCCOC(=O)C1C2C=CC3(CN(CCc4ccccc4)C(=O)C13)O2
InChIKey: BJLOPVKFECOISX-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 355.43, ALogP 2.35, HBA 4, HBD 0, PSA 55.84, QED 0.43
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)c1nc2c(n1O)CCCC2
InChIKey: HKIAWXJYOHNAPJ-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 334.38, ALogP 4.02, HBA 5, HBD 1, PSA 64.35, QED 0.58
Compound (SMILES): NC(=O)C[n+]1cccc2ccccc21.[I-]
InChIKey: GXAPYXWZRZVURH-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 187.22, ALogP 0.61, HBA 1, HBD 1, PSA 46.97, QED 0.69
Compound (SMILES): CC1CCN(C(=O)Oc2c(Cl)cc(Cl)c3cccnc23)CC1
InChIKey: HSGDQUKXSPNONK-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.22, ALogP 4.77, HBA 3, HBD 0, PSA 42.43, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1
InChIKey: LPFQUHHLMZNMKA-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 303.45, ALogP 2.51, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): CCN(c1ccccc1)c1ncnc2c1cnn2-c1ccc(OC)cc1
InChIKey: NYKPGJJEBBXHKB-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 345.41, ALogP 3.98, HBA 6, HBD 0, PSA 56.07, QED 0.55
Compound (SMILES): COc1ccc(CCNC(=O)Cn2ncc3c(=O)oc4ccccc4c32)c(OC)c1
InChIKey: JAQVYMUQBQAEFD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 407.43, ALogP 2.52, HBA 7, HBD 1, PSA 95.59, QED 0.47
Compound (SMILES): CCS(=O)(=O)c1cccc(C(=O)N2CCN(c3nc4c(C)ccc(Cl)c4s3)CC2)c1
InChIKey: FKZAMSXJSNIZSB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.01, ALogP 4.01, HBA 6, HBD 0, PSA 70.58, QED 0.58
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(=O)Nc2cccc3ccccc23)c1
InChIKey: CNGISKLSDQULEV-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 332.36, ALogP 3.62, HBA 3, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)c2n1
InChIKey: SKJZJGZRYIVUSX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 482.39, ALogP 4.43, HBA 5, HBD 1, PSA 88.6, QED 0.56
Compound (SMILES): CSC1=NCCN1C(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: FCKHCVPDOSUATA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.42, ALogP 3.46, HBA 3, HBD 0, PSA 32.67, QED 0.87
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)n2nc(C)cc2C)c1
InChIKey: XNABKIAWALLOHA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 296.35, ALogP 1.75, HBA 6, HBD 0, PSA 70.42, QED 0.86
Compound (SMILES): O=C1CC(c2ccco2)CC(=O)C1=CNCC1CCNCC1
InChIKey: FHAUWROSDAGWKM-KAMYIIQDSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.37, ALogP 1.77, HBA 5, HBD 2, PSA 71.34, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)c(C)c1
InChIKey: HSQDNCGLNIRVNK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 347.44, ALogP 2.67, HBA 3, HBD 2, PSA 82.27, QED 0.89
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIKey: NICSHCLYCYSBTC-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 448.5, ALogP 2.62, HBA 7, HBD 1, PSA 101.49, QED 0.64
Compound (SMILES): Cn1c(SCC(=O)NN=C(S)Nc2ccccc2)nnc1-c1ccccc1
InChIKey: LSBJWLIDHBSYRJ-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 398.52, ALogP 3, HBA 6, HBD 3, PSA 84.2, QED 0.2
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3)o2)c1C
InChIKey: GCMOSKOIPKJOJL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.42, ALogP 3.86, HBA 6, HBD 1, PSA 88.85, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OC)c([N+](=O)[O-])c2)cc1Br
InChIKey: FXGWUDWEVFGXPN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.18, ALogP 3.63, HBA 5, HBD 1, PSA 90.7, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)C(NC2CCCC2)c2ccccc2)cc1Cl
InChIKey: JYBWWPZSBZAWOW-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 342.87, ALogP 4.86, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cn2c(SCC(=O)NCc3ccccc3)nc3ccccc32)c1
InChIKey: NSRYGKBEDYHLGK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 458.59, ALogP 4.7, HBA 5, HBD 2, PSA 76.02, QED 0.38
Compound (SMILES): Cc1cc(C)c2sc(NNC(=O)C3COc4ccccc4O3)nc2c1
InChIKey: XUBNUDUHWVTPJM-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 355.42, ALogP 3.2, HBA 6, HBD 2, PSA 72.48, QED 0.71
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)Nc2cc(OC)c(OC)c(OC)c2)c1
InChIKey: ZPSYUBLHUNJMKY-UKILVPOCSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 558.38, ALogP 5.42, HBA 8, HBD 1, PSA 101.55, QED 0.41
Compound (SMILES): COC(=O)C1Sc2nc(O)sc2C2c3ccccc3OC(=O)C12
InChIKey: PRQQFNDOCVAYKE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.39, ALogP 2.16, HBA 8, HBD 1, PSA 85.72, QED 0.62
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)Nc2nccs2)n1CCc1ccccc1
InChIKey: NMPTZNITOHQWRJ-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 438.58, ALogP 3.64, HBA 8, HBD 1, PSA 77.63, QED 0.4
Compound (SMILES): N#Cc1nc(Cc2cccc3ccccc23)oc1NCc1ccco1
InChIKey: SPAPQDYXLRYQOD-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 329.36, ALogP 4.5, HBA 5, HBD 1, PSA 74.99, QED 0.58
Compound (SMILES): CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2cc(C)cc(C)c2)n1-c1ccccc1
InChIKey: LHBYMNNNGIEILE-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.52, ALogP 3.62, HBA 9, HBD 2, PSA 127.83, QED 0.4
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1
InChIKey: FXYZGTDYXLLOEX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.4, ALogP 3.12, HBA 4, HBD 1, PSA 64.63, QED 0.92
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)CCl
InChIKey: XMDHZHBNNUBOFM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 232.11, ALogP 2.54, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CC3CCCO3)C2=O)cc1
InChIKey: AWLTZNYSZGISDM-ZROIWOOFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.45, ALogP 3.08, HBA 5, HBD 0, PSA 38.77, QED 0.62
Compound (SMILES): Cc1cc(C)n(CCc2nc(-c3ccc(Cl)s3)cs2)n1
InChIKey: CTJOSTHJBJHOLA-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 323.87, ALogP 4.58, HBA 5, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Oc2ccc3oc(=O)cc(C)c3c2)n1
InChIKey: DVDFPBKLCUTCKX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 356.4, ALogP 3.21, HBA 7, HBD 0, PSA 82.29, QED 0.23
Compound (SMILES): O=C(Nc1ccc(-n2nncc2-c2ccccc2)cc1)c1cccc(F)c1
InChIKey: AOXAMEGFKYDBKZ-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 358.38, ALogP 4.33, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): CCc1c(C(=O)OCc2ccccc2)[nH]c(C)c1C
InChIKey: OYOYLYHDRHUYES-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 257.33, ALogP 3.55, HBA 2, HBD 1, PSA 42.09, QED 0.85
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2c[nH]c3ccccc23)sc2c1CCC2
InChIKey: VDWRTTIMCCNXSI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.53, ALogP 4.63, HBA 5, HBD 2, PSA 71.19, QED 0.47
Compound (SMILES): CCn1ccnc1CN(C)Cc1nc(-c2ccc3c(c2)OCO3)no1
InChIKey: DLJXJONQAPVMIS-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 341.37, ALogP 2.31, HBA 8, HBD 0, PSA 78.44, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)C(NC2CCCc3ccccc32)c2ccccc2)cc1Cl.O=C(O)C(=O)O
InChIKey: ABXGVYXRTCGKAN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.94, ALogP 6, HBA 2, HBD 2, PSA 41.13, QED 0.55
Compound (SMILES): O=c1cccc2n1CC1CC2CN(CC(O)CN2CC3CC(C2)c2cccc(=O)n2C3)C1
InChIKey: ADWHPDRLWYVEDI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 436.56, ALogP 0.91, HBA 7, HBD 1, PSA 70.71, QED 0.77
Compound (SMILES): COc1ccc(N(C)C(=O)CCn2cnc3onc(-c4ccc(F)cc4)c3c2=O)c(OC)c1
InChIKey: ROXJAGAHKZAMPF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.44, ALogP 3.26, HBA 8, HBD 0, PSA 99.69, QED 0.42
Compound (SMILES): CCc1ccccc1NC(=O)c1cnc2scc(C)n2c1=O
InChIKey: WGQQSMBFZRXMEB-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 313.38, ALogP 2.88, HBA 5, HBD 1, PSA 63.47, QED 0.81
Compound (SMILES): COc1ccc(OCC(O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: GTGTWNMVIRAIAQ-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 363.39, ALogP 1.28, HBA 6, HBD 1, PSA 93.14, QED 0.83
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-c2nc3cccnc3s2)c1C
InChIKey: QCQKZEBKIXNLHQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.44, ALogP 3.43, HBA 5, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1
InChIKey: YSQRDHGSGIKXLH-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 354.41, ALogP 2.56, HBA 5, HBD 1, PSA 67.87, QED 0.84
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NN=C(S)Nc3ccc(OC)cc3)ccc21
InChIKey: LNJPSJOYXCSRLG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.48, ALogP 3.42, HBA 5, HBD 3, PSA 80.54, QED 0.27
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)N(C(C)=O)c1ccccc1CC2
InChIKey: WGKOQOBKVXZARO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.38, ALogP 3.82, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCOC(=O)c1[nH]nc(C(=O)c2ccc(Br)cc2)c1O
InChIKey: YUZRYLZVRNLVKK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 339.15, ALogP 2.29, HBA 5, HBD 2, PSA 92.28, QED 0.66
Compound (SMILES): CN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)NCCC3=CCCCC3)c2)CC1
InChIKey: OXUJFINXLKFWHV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 435.59, ALogP 2.96, HBA 4, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): Cc1ccc(-c2cccc(CN3CCN(C4CCN(C(C)C)CC4)C(CCO)C3)c2)o1
InChIKey: HBFFOUINZDPCHX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.62, ALogP 4, HBA 5, HBD 1, PSA 43.09, QED 0.73
Compound (SMILES): CC(C)c1nc2oc3c(NCC4CCCO4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: TXHQHIIXPXBACY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.49, ALogP 4.34, HBA 7, HBD 1, PSA 82.3, QED 0.7
Compound (SMILES): CCN(CC)CCCCn1c(-c2ccccc2)nc2c(Nc3ccccc3)nc(C)nc21
InChIKey: GRLQZMRDJMXOBU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.58, ALogP 5.67, HBA 6, HBD 1, PSA 58.87, QED 0.33
Compound (SMILES): CCOc1ccc2nc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)sc2c1
InChIKey: JDDOOXUJRIZODY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.6, ALogP 3.66, HBA 7, HBD 0, PSA 61.8, QED 0.59
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCc3ccccc3C2)cc1
InChIKey: BNERUOZYFXGDCR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 386.52, ALogP 2.89, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): O=C(CN1C(=O)C(=O)N(Cc2ccco2)C1=O)c1c[nH]c2ccccc12
InChIKey: VVHJPEPEMFWRKU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.32, ALogP 1.93, HBA 5, HBD 1, PSA 103.69, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)c2cnc3n(c2=O)CCS3)cc1OC
InChIKey: DOJXCMWBSNQFTQ-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 361.42, ALogP 1.34, HBA 7, HBD 1, PSA 82.45, QED 0.78