lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(NC(=O)CSc1ccccc1C(=O)O)C1CC2CCC1C2
InChIKey: LWJVYSKMDBSLQZ-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 333.45, ALogP 3.42, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): COc1cnc(SCc2ccc(Cl)cc2)nc1Cl
InChIKey: HVNCKXYPDAMYRC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.2, ALogP 4.08, HBA 4, HBD 0, PSA 35.01, QED 0.48
Compound (SMILES): NC(=O)SCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: PHTANEZCZKUQCM-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 279.15, ALogP 2.74, HBA 3, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): CCOc1ccccc1CNC(=O)CCCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: AVIAWCHSYIJSPA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.61, ALogP 3.92, HBA 5, HBD 1, PSA 80.64, QED 0.49
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Oc1ccc(Cl)c2ccccc12
InChIKey: DFUSOVKMCNZCRI-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 363.8, ALogP 5.15, HBA 5, HBD 0, PSA 57.13, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cccnc1
InChIKey: RWFVCXGZUUADHP-BQYQJAHWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.26, ALogP 2.64, HBA 4, HBD 1, PSA 85.13, QED 0.52
Compound (SMILES): CN1CC(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)C1=O
InChIKey: OKVPXYTYKJPBEY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.14, ALogP 1.83, HBA 3, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): COc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2c2cccc([N+](=O)[O-])c2)cc1
InChIKey: PZVCZPUFYVNKBM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 448.48, ALogP 4.41, HBA 6, HBD 0, PSA 91.14, QED 0.41
Compound (SMILES): COc1cccc(-c2nc(SCC(=O)NCC3CCCO3)c(-c3ccc(F)cc3)[nH]2)c1
InChIKey: KEKKQSYAPQJAQI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 441.53, ALogP 4.28, HBA 5, HBD 2, PSA 76.24, QED 0.51
Compound (SMILES): Cc1c(N=C(S)NNC(=O)CCC(=O)O)c(=O)n(-c2ccccc2)n1C
InChIKey: CMNYRQVYYIYSID-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.43, ALogP 0.89, HBA 6, HBD 4, PSA 117.72, QED 0.27
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2ccc(N(C)C)cc2)N2CCC(C(N)=O)CC2)cc1
InChIKey: HWMIXGQJZONQNT-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 449.56, ALogP 2.08, HBA 8, HBD 1, PSA 102.4, QED 0.56
Compound (SMILES): COc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1OCc1cccc(F)c1
InChIKey: GDIOVAQWMIWPOB-YBEGLDIGSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 386.45, ALogP 3.44, HBA 4, HBD 0, PSA 42.01, QED 0.58
Compound (SMILES): Cc1ccc(C)c(OCC(=O)NCCN(C)C)c1.Cl
InChIKey: MCIRETVMOLLGBP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.34, ALogP 1.36, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CCc1cc(=O)oc2cc(OC(C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c(Cl)cc12
InChIKey: PRJMUHABANULGT-ITGFMWSFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 435.9, ALogP 3.78, HBA 5, HBD 2, PSA 105.84, QED 0.64
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)CC2=O)cc1
InChIKey: NLRPMDQRFCWLPY-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 415.52, ALogP 2.55, HBA 4, HBD 1, PSA 86.79, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1OC
InChIKey: FJVNOLHYQKQRKL-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 330.37, ALogP 3.67, HBA 6, HBD 1, PSA 73.59, QED 0.77
Compound (SMILES): C[N+]1=C(/C=C/Nc2ccccc2Cl)C(C)(C)c2ccccc21.[I-]
InChIKey: UQOHODGLRUHUBB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.84, ALogP 4.97, HBA 1, HBD 1, PSA 15.04, QED 0.79
Compound (SMILES): CN(C)CCNC(=O)/C(=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=O)c1ccccc1
InChIKey: ANFNVNCLPDJCHR-QNGOZBTKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.37, ALogP 4.7, HBA 4, HBD 2, PSA 74.58, QED 0.47
Compound (SMILES): Clc1ccc(-c2ccc(CN3CCCCC3)o2)cc1
InChIKey: SRVGRXIHBRWFOL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.78, ALogP 4.59, HBA 2, HBD 0, PSA 16.38, QED 0.81
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)COc3ccccc3)c2)c(C)c1
InChIKey: CDAUPPSBFIGVNB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.52, ALogP 4.43, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1ccc(C)s1
InChIKey: JACGRGSWFQLXHJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.43, ALogP 2.55, HBA 4, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): COc1cccc(C(=O)Nc2c(C)n[nH]c2C)c1
InChIKey: SAEUKNUWAZINCF-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 245.28, ALogP 2.29, HBA 3, HBD 2, PSA 67.01, QED 0.87
Compound (SMILES): CCC(Sc1ccc(Cl)cc1)C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1
InChIKey: QYIXLVMSSGUQDJ-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 434.93, ALogP 5.28, HBA 7, HBD 1, PSA 98.02, QED 0.31
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(N)scc12
InChIKey: NLXRCLZMANQSNK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 329.38, ALogP 2.51, HBA 7, HBD 1, PSA 87.21, QED 0.75
Compound (SMILES): CCOC(=O)CC1CCCCN1C(=O)c1cc(COc2cccc3cnccc23)on1
InChIKey: RSRQXZAPJUVSAR-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 423.47, ALogP 3.75, HBA 7, HBD 0, PSA 94.76, QED 0.53
Compound (SMILES): Cc1ccc(-c2nnc(O)c3ccccc23)cc1S(=O)(=O)N(C)CCO
InChIKey: CQLQKJKNQZSLPC-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 373.43, ALogP 1.92, HBA 6, HBD 2, PSA 103.62, QED 0.71
Compound (SMILES): Cc1ccc(CNC(=O)CN2C(=O)CC(c3ccc(C)c(C)c3)=Nc3ccccc32)cc1
InChIKey: BZBZGMUUZZXYMO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.53, ALogP 4.79, HBA 3, HBD 1, PSA 61.77, QED 0.64
Compound (SMILES): O=C(NC(=O)c1ccccc1)NC1(C(F)(F)F)OCCO1
InChIKey: FLLOXTTZHFMBTB-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 304.22, ALogP 1.39, HBA 4, HBD 2, PSA 76.66, QED 0.87
Compound (SMILES): CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2ccco2)cc1
InChIKey: OPWXWFJKRMDGEA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 447.6, ALogP 6.22, HBA 3, HBD 2, PSA 53.43, QED 0.31
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccccc2OC)C(C(=O)NC2CCCCC2)c2ccncc2)c(O)c1
InChIKey: CFOQKHUSIQUQIT-CCEZHUSRSA-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 557.65, ALogP 4.76, HBA 7, HBD 2, PSA 118.06, QED 0.26
Compound (SMILES): Cn1c(Cn2nnc3ccccc32)nnc1SCC(N)=O
InChIKey: DSZBMOIUCXIICF-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 303.35, ALogP 0.19, HBA 8, HBD 1, PSA 104.51, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)n1
InChIKey: ZPIHPNXIWYOBCV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.42, ALogP 4.47, HBA 5, HBD 1, PSA 59.29, QED 0.58
Compound (SMILES): CCOC(=O)Cc1csc(SCC(=O)NC2CCCC(C)C2C)n1
InChIKey: BKLQMZNGKLOXNP-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 370.54, ALogP 3.28, HBA 6, HBD 1, PSA 68.29, QED 0.59
Compound (SMILES): CCCCC(=O)N(c1ccc(OCC)cc1)C1C=CS(=O)(=O)C1
InChIKey: UISUMJSZFREORD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.44, ALogP 2.92, HBA 4, HBD 0, PSA 63.68, QED 0.77
Compound (SMILES): N=C1S/C(=C\c2ccc(O)cc2)C(=O)N1c1ccc(F)cc1
InChIKey: AUFODJJUERTEJJ-PHUAOCSASA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.34, ALogP 3.59, HBA 4, HBD 2, PSA 64.39, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)c(OC)c1
InChIKey: POJRWARHFFPTPZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 511.39, ALogP 3.18, HBA 6, HBD 1, PSA 102.01, QED 0.61
Compound (SMILES): CCCOc1cccc(NC(=O)c2cc(C)oc2C)c1
InChIKey: AHHYOJNXOKQELF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.33, ALogP 3.94, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Cl)cc23)c1
InChIKey: SFVFKJCEQVDXMI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.87, ALogP 5.16, HBA 4, HBD 2, PSA 83.98, QED 0.48
Compound (SMILES): Br.COc1ccc(-c2nc3n(c2Br)CCC3)cc1
InChIKey: WNJBVJZSMOVTKI-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 293.16, ALogP 3.27, HBA 3, HBD 0, PSA 27.05, QED 0.85
Compound (SMILES): C#CCNC(=O)C1=C[C@@H](c2cn(C(C)=O)c3ccccc23)C[C@@H](OCCCCO)O1
InChIKey: RVKCZUJHTHIVSV-VGSWGCGISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.47, ALogP 2.55, HBA 6, HBD 2, PSA 89.79, QED 0.52
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIKey: AMNSFUZXPVVXIQ-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 479.48, ALogP 3.82, HBA 5, HBD 0, PSA 83.72, QED 0.57
Compound (SMILES): CCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)c1
InChIKey: OMGDALUGDLWXSK-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 418.56, ALogP 3.61, HBA 5, HBD 0, PSA 59.08, QED 0.69
Compound (SMILES): O=C(N=NC1=C(O)c2cccc3cccc1c23)c1ccc(O)cc1
InChIKey: PKZMVMBJLHLJTG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.32, ALogP 4.54, HBA 4, HBD 2, PSA 82.25, QED 0.68
Compound (SMILES): COC(=O)c1ccc(SCc2cnc(Cl)s2)cc1
InChIKey: RAYJYCQGJDDKRN-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 299.8, ALogP 3.88, HBA 5, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): O=C(c1ccc2nc3ccc(Cl)cc3c(=O)n2c1)N1CCC2(CC1)OCCO2
InChIKey: RCQXGDMVSGHDHS-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 399.83, ALogP 2.48, HBA 6, HBD 0, PSA 73.14, QED 0.59
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc4ccccc4c3)o2)cc1
InChIKey: QGEPNMGVLCARHP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.33, ALogP 4.87, HBA 3, HBD 0, PSA 38.92, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCCCN3CCOCC3)o2)cc1
InChIKey: VPOQOXJAOXLUEX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.4, ALogP 2.36, HBA 7, HBD 1, PSA 83.55, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: COMBSXCWDNHHOG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.48, ALogP 3.94, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cl.c1ccc(Cc2ccc(OCCN3CCOCC3)cc2)cc1
InChIKey: ZZXCIMQZNSUTHZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.4, ALogP 2.99, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): O=C(CSc1nc2ccccc2o1)Nc1nncs1
InChIKey: XYKMSSFEAXNFHL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.35, ALogP 2.41, HBA 7, HBD 1, PSA 80.91, QED 0.74
Compound (SMILES): CCC(CC)CN1C(N(C)C)=NC[C@@H]1CC(C)C
InChIKey: DAJSZQSPUJKYGG-AWEZNQCLSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  5720 nM (pChEMBL 5.243000030517578)
Descriptors: MW 253.43, ALogP 3.07, HBA 3, HBD 0, PSA 18.84, QED 0.72
Compound (SMILES): COc1ccc(CCN2C(=O)N(c3ccc(F)cc3)C(=O)C2CC(=O)Nc2ccccc2)cc1
InChIKey: IYLDRFVOEBTLJH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.49, ALogP 4.24, HBA 4, HBD 1, PSA 78.95, QED 0.51
Compound (SMILES): Cc1cccc(CN2CCCC(C(=O)c3ccc4c(c3)OCO4)C2)n1
InChIKey: UUDLWSQKIXCNPA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.41, ALogP 3.21, HBA 5, HBD 0, PSA 51.66, QED 0.8
Compound (SMILES): C[C@@H]1C=C[C@](Cc2ccccc2)(C(=O)NCC2CC2)N1C(=O)c1ccccc1
InChIKey: IFCADGHBSJLEFU-KOSHJBKYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 374.48, ALogP 3.59, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): NC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCCC2
InChIKey: QLVGBOYXFQCZTK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.36, ALogP 1.77, HBA 5, HBD 2, PSA 97.97, QED 0.9
Compound (SMILES): Cn1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1-c1ccccn1
InChIKey: HYVDQSBMIOKNJZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 354.39, ALogP 2.58, HBA 8, HBD 0, PSA 79.13, QED 0.51
Compound (SMILES): CSc1ccc(CN2CCSCC2)cc1
InChIKey: DAHDCMHRARAXKM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 239.41, ALogP 2.96, HBA 3, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(=O)cnc3ccccc32)cc1
InChIKey: UKBAWZGPIHFUES-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 2272 nM (pChEMBL 5.639999866485596)
Descriptors: MW 292.38, ALogP 3.74, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): Cc1ccc(CSc2nnc(NC(=O)C3COc4ccccc4O3)s2)cc1
InChIKey: JUBTUCHFILCWNY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.5, ALogP 3.92, HBA 7, HBD 1, PSA 73.34, QED 0.52
Compound (SMILES): COC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1
InChIKey: LFLRBVHIFPNZAF-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 352.84, ALogP 3.43, HBA 6, HBD 0, PSA 61.19, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2[nH]cnc2C(=O)N[C@@H](C)C(=O)OC(C)(C)C)cc1
InChIKey: HPBBNVBXLGIGAL-NSHDSACASA-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 388.42, ALogP 2.13, HBA 6, HBD 3, PSA 122.41, QED 0.65
Compound (SMILES): O=C(CSc1nc[nH]n1)Nc1nc(-c2ccccc2)cs1
InChIKey: ILXFOVSGQBAZGJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.4, ALogP 2.66, HBA 6, HBD 2, PSA 83.56, QED 0.71
Compound (SMILES): COC(=O)CSc1nccc(-c2ccc(F)cc2)c1C#N
InChIKey: VUUNDMXRJCZFSW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.33, ALogP 3.02, HBA 5, HBD 0, PSA 62.98, QED 0.64
Compound (SMILES): CC(=O)c1c(C)nn(C(=O)N2CCOCC2)c1C
InChIKey: VOFZKKYKBUGEQV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 251.29, ALogP 1, HBA 5, HBD 0, PSA 64.43, QED 0.7
Compound (SMILES): Cc1nc(-c2cn[nH]c2)c2cc(C)oc2n1
InChIKey: RVNVPOZNKIJOOP-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 214.23, ALogP 2.23, HBA 4, HBD 1, PSA 67.6, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)c1C
InChIKey: ZUGDCLNZORPSNN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 393.51, ALogP 4.02, HBA 4, HBD 2, PSA 74.85, QED 0.49
Compound (SMILES): CCCCCCC#Cc1cncc(C(=O)NNC(=O)Nc2cc(Cl)cc(Cl)c2)c1
InChIKey: GHFFZNHBBUDSPS-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 59760 nM (pChEMBL 4.21999979019165)
Descriptors: MW 433.34, ALogP 5.18, HBA 3, HBD 3, PSA 83.12, QED 0.33
Compound (SMILES): CCOC(=O)C1=C(C)C(c2ccccc2OC)NC(S)=N1
InChIKey: VAPHUFPPMTWBID-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 306.39, ALogP 2.46, HBA 5, HBD 2, PSA 59.92, QED 0.66
Compound (SMILES): CSc1nsc(SC)c1NC(=O)N1CCCC1
InChIKey: IADBAOQJLZOMSV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.45, ALogP 3.21, HBA 5, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): C=CCSc1nnc(-c2ccccc2NC(C)=O)c(O)n1
InChIKey: ZUFJHULEMFYHKP-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 302.36, ALogP 2.48, HBA 6, HBD 2, PSA 88, QED 0.65
Compound (SMILES): O=C(c1nnc(O)c2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: FMJVARFHWDNRFZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.42, ALogP 2.02, HBA 7, HBD 1, PSA 88.02, QED 0.73
Compound (SMILES): Cc1nc2nc(NC(=O)c3ccco3)nn2c(C)c1Cl
InChIKey: YCZSNMXALFMDJC-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 291.7, ALogP 2.24, HBA 6, HBD 1, PSA 85.32, QED 0.78
Compound (SMILES): O=C1CC(c2cccc(Br)c2)C2=C(CCCC2=O)N1
InChIKey: CAQBVLNLZOVRIG-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 320.19, ALogP 3.06, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): O=C(ONC1=NCCCCC1)c1c(F)cccc1F
InChIKey: WWQTZERXDLRFQX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.26, ALogP 2.6, HBA 4, HBD 1, PSA 50.69, QED 0.8
Compound (SMILES): COCCn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: ALPPRHXJBDIEMG-VAWYXSNFSA-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 278.36, ALogP 3.85, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): O=C(O)c1cccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIKey: POECFHVTFLONRY-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 348.23, ALogP 2.85, HBA 8, HBD 2, PSA 178.75, QED 0.59
Compound (SMILES): COc1ccc(Cc2nnc(N3C(=O)c4ccccc4C3=O)[nH]2)cc1
InChIKey: HFYHSNQBVAXLOA-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.34, ALogP 2.2, HBA 5, HBD 1, PSA 88.18, QED 0.74
Compound (SMILES): Cc1ccc(-n2c(SCC3CCCCO3)nnc2-c2ccco2)cc1
InChIKey: GJKGCXZEAOSWEI-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 355.46, ALogP 4.5, HBA 6, HBD 0, PSA 53.08, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)N2CCC(C)CC2)cc1
InChIKey: INBYLVDUVQKDIJ-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 384.44, ALogP 2.71, HBA 5, HBD 2, PSA 104.39, QED 0.77
Compound (SMILES): CCC(CC)COC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1
InChIKey: JGIGZTAAWPLQIT-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 382.46, ALogP 3.05, HBA 7, HBD 0, PSA 88.34, QED 0.68
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(CC)CC3)ccc2c1=O
InChIKey: VPHYUJLJPHXITQ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.47, ALogP 1.66, HBA 5, HBD 1, PSA 78.41, QED 0.78
Compound (SMILES): Cc1ccccc1Nc1nnc(SCc2cc(=O)n3ccsc3n2)s1
InChIKey: KDKYAPNXWNWOCB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.52, ALogP 3.95, HBA 9, HBD 1, PSA 72.18, QED 0.52
Compound (SMILES): CCCCNc1cc(=O)n(C)c(=O)n1C
InChIKey: FVVDHTAGKNRSPB-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 211.26, ALogP 0.3, HBA 5, HBD 1, PSA 56.03, QED 0.73
Compound (SMILES): COc1ccc2oc(=O)c(C(C)=O)cc2c1
InChIKey: AAVQBJDAXLIBIO-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 218.21, ALogP 2, HBA 4, HBD 0, PSA 56.51, QED 0.57
Compound (SMILES): C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: UYDNWXSTSZAZJT-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 351.81, ALogP 3.42, HBA 3, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): N#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1ccccc1F
InChIKey: MYMONVUDPHNFKN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.42, ALogP 3.63, HBA 5, HBD 0, PSA 60.48, QED 0.83
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2cc(=O)c3cc(Cl)ccc3o2)sc2c1CCCC2
InChIKey: RHFWSXCNCCNHMX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 460.94, ALogP 4.02, HBA 6, HBD 2, PSA 97.64, QED 0.54
Compound (SMILES): CCN(CC)c1nc2n(c(=O)n1)CCN2CC
InChIKey: ZZGGEPQSJVNVRQ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 237.31, ALogP 0.32, HBA 6, HBD 0, PSA 54.26, QED 0.75
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Sc2cccc3cccnc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: KQXHMDSINZTSAB-PWVUHJLOSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 491.52, ALogP 2.41, HBA 11, HBD 0, PSA 127.32, QED 0.42
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)Nc1cccc(C(=O)O)c1
InChIKey: SDBCNNUYXGKSMG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.34, ALogP 3.84, HBA 3, HBD 2, PSA 79.54, QED 0.9
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1ccc2c(c1)CCC2
InChIKey: TYSSBBZEFZAMIO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.31, ALogP 3.96, HBA 1, HBD 2, PSA 41.13, QED 0.85