lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CSc1ncnc2c1cnn2-c1ccccc1
InChIKey: FDDRBEFUTPIZDE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.37, ALogP 2.47, HBA 7, HBD 0, PSA 69.9, QED 0.41
Compound (SMILES): Oc1ccccc1-c1cc(-c2ccccc2)no1
InChIKey: XWLIMTFPYMGWEB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 237.26, ALogP 3.71, HBA 3, HBD 1, PSA 46.26, QED 0.74
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2ncc(-c3ccccc3)c2n1
InChIKey: LEVKDFVAYKKCJS-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 387.44, ALogP 3.26, HBA 6, HBD 0, PSA 66.88, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)CC1
InChIKey: NYJBZSCFWFXJKH-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 449.58, ALogP 3.54, HBA 4, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): O=C1CCCC2=C1C1(CCCCC1)NC(Nc1nc3ccccc3o1)=N2
InChIKey: AZBGHUMVHJKFOO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 350.42, ALogP 3.91, HBA 6, HBD 2, PSA 79.52, QED 0.82
Compound (SMILES): COc1ccc(C(=O)c2no[n+]([O-])c2C(=O)c2ccc(OC)cc2)cc1
InChIKey: FSLCSENNTORBKX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.32, ALogP 1.79, HBA 7, HBD 0, PSA 105.57, QED 0.49
Compound (SMILES): COc1cccc(C(=O)c2cn(CC(=O)Nc3cccc(C)c3C)c3nc(C)ccc3c2=O)c1
InChIKey: RHZYLIZIVOVMNK-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 455.51, ALogP 4.2, HBA 6, HBD 1, PSA 90.29, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3cnc(OC)nc3n(CCC#N)c2=O)cc1
InChIKey: RKOMYOBBJZUGKQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.34, ALogP 1.78, HBA 8, HBD 0, PSA 102.92, QED 0.7
Compound (SMILES): CCCc1nc(N2CCN(C)CC2)c2sc(=S)n(-c3ccccc3)c2n1
InChIKey: LLLKMEHFVJSICA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.56, ALogP 3.92, HBA 7, HBD 0, PSA 37.19, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c(N)n2)cc1
InChIKey: SMLVSUHYMGECDU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.38, ALogP 2.68, HBA 5, HBD 1, PSA 77.98, QED 0.81
Compound (SMILES): CC(=O)c1cccc(OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)c1
InChIKey: PGOJRNKVOUEFJC-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 352.39, ALogP 3.85, HBA 6, HBD 0, PSA 74.33, QED 0.63
Compound (SMILES): Cc1nn(C2CCOC(C)(C)C2)c2c1C(c1ccc(OC(C)C)cc1)SCC(=O)N2
InChIKey: ODXMXNAZUSNTCA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 429.59, ALogP 4.88, HBA 6, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): O=C(OCC(=O)c1cccs1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: QLKBZLGMZRBXFM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.37, ALogP 3.63, HBA 6, HBD 1, PSA 85.61, QED 0.54
Compound (SMILES): CN(C(=O)CSc1nc2ccccc2n1CCc1ccccc1)C1CCS(=O)(=O)C1
InChIKey: DJKAYBDAVYLRCG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.59, ALogP 3.02, HBA 6, HBD 0, PSA 72.27, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)NCC2CCN(Cc3cccc(Cl)c3)CC2)cc1Cl
InChIKey: ZKSQEVKHZNUREQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.36, ALogP 5.34, HBA 2, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1ccc(Cl)cc1
InChIKey: VIFFQBGSIOHVKV-RMKNXTFCSA-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 376.87, ALogP 4.31, HBA 4, HBD 1, PSA 72.24, QED 0.32
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: FLAANYMZFNWPRL-NVMNQCDNSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2860.82 nM (pChEMBL 5.539999961853027)
Descriptors: MW 545.77, ALogP 5.74, HBA 6, HBD 1, PSA 114.14, QED 0.25
Compound (SMILES): CC(C)c1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)cc1
InChIKey: KPIXOSUJRDKNEY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.49, ALogP 2.59, HBA 6, HBD 3, PSA 114.93, QED 0.53
Compound (SMILES): CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: VKOUCJUTMGHNOR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Competitive Binding Assay: Competitive binding assays were performed by incubating rhER alpha (α) and beta 1 (β1) receptors with 10 nM [3H]estradiol (the radio ligand) in the presence or absence of increasing concentrations, 0.25 to 250,000 nM, of the phenolic test compounds of Tables 1 to 3 (nM is nano molar). Each data point is the average of at least two assays. Stock solutions of the compounds of Tables 1 to 3 were prepared at 10×E-2 M in 100% ethanol, water or DMSO (dimethyl sulfoxide). Compounds were diluted 10 fold in binding buffer and then 1:4 in the final assay mix. The final concentration of ethanol or DMSO in the assay well was 5%. The highest concentration of the hydrolysis test compound was 2.5×E-4 M (250,000 nM). The residual monomers of Tables 1 to 3 were tested at seven concentrations over log increments. The lowest concentration was 2.5×E-10 M (0.25 nM).
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 286.33, ALogP 3.27, HBA 3, HBD 3, PSA 77.76, QED 0.79
Compound (SMILES): CSc1ncccc1C(=O)OCc1ccccc1F
InChIKey: CLZJQMSCQBMIFA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.32, ALogP 3.3, HBA 4, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): NNC(=O)c1[nH]c2ccc(Br)cc2c1-c1ccccc1
InChIKey: JOMNNJPPADTBDU-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 330.19, ALogP 3.2, HBA 2, HBD 3, PSA 70.91, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2cc3ccccc3oc2=O)cc1
InChIKey: SQYXRCZZAACTMO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.3, ALogP 3.35, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1
InChIKey: LKBYYUZEKINDPS-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 235.25, ALogP -0.67, HBA 7, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): COc1cc(C2C3=C(O)CCCC3=Nc3c2c(C)nn3-c2cccc(C)c2)cc(OC)c1O
InChIKey: IHHVNNXVCAHDAZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 445.52, ALogP 5.43, HBA 7, HBD 2, PSA 89.1, QED 0.56
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCC(=O)N(C(COCc2cccc(Cl)c2)Cc2ccccc2)CC1
InChIKey: QOXYFFIKINRZCW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 511.45, ALogP 5.5, HBA 3, HBD 0, PSA 49.85, QED 0.4
Compound (SMILES): O=C(NCCc1cccs1)c1ccc(Cl)c(Cl)c1
InChIKey: FYAHRWNNCHTIRH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.21, ALogP 4.03, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): O=C1NC(=Nc2ccc(F)cc2)CS1
InChIKey: PRJHGXHOSWQEBV-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 210.23, ALogP 2.31, HBA 3, HBD 1, PSA 41.46, QED 0.77
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CSc3nc4ccccc4c(=O)n3CCCN(C)C)n2)cc1
InChIKey: JBBSWMJFTCEOLT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 493.66, ALogP 4.51, HBA 8, HBD 1, PSA 80.12, QED 0.27
Compound (SMILES): CCN(CC)CCCN(Cc1cc2cc3c(cc2nc1O)OCO3)C(S)=Nc1ccccc1
InChIKey: DKDPBPWRFHCYAX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 466.61, ALogP 4.82, HBA 6, HBD 2, PSA 70.42, QED 0.27
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIKey: YKOCPBMVMBUTAX-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 272.26, ALogP 2.86, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): COc1ccc(CCN2CC(C(=O)NCc3ccco3)CC2=O)cc1OC
InChIKey: YWQHDCHKIJBYOF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.42, ALogP 2, HBA 5, HBD 1, PSA 81.01, QED 0.77
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc2ccccc2c1
InChIKey: SFGXIWSQLBGLGE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.43, ALogP 3.92, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1cccc2ccccc12
InChIKey: TUODPNOJARHGQS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.35, ALogP 4.64, HBA 2, HBD 1, PSA 41.99, QED 0.59
Compound (SMILES): COc1nc(NC(C)C)nc(N(C#N)CN2C(=O)c3ccccc3S2(=O)=O)n1
InChIKey: MRLHGQURYDSZJD-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 24410 nM (pChEMBL 4.610000133514404)
Descriptors: MW 403.42, ALogP 0.79, HBA 10, HBD 1, PSA 141.41, QED 0.54
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: XNDSKVDXGSEKAF-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 420.32, ALogP 5.8, HBA 4, HBD 1, PSA 81.47, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)cc1Cl
InChIKey: LRAJPVZXPFGEHR-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 363.84, ALogP 4.11, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1nc(-c1ccccc1)n2CCCN(C)C
InChIKey: APBSKALTNAISHB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.57, ALogP 2.85, HBA 8, HBD 0, PSA 68.54, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(c2nc3cc(Cl)ccc3[nH]2)CC1
InChIKey: PTAVAGHPTJSPBH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.92, ALogP 3.56, HBA 5, HBD 1, PSA 84.52, QED 0.68
Compound (SMILES): COc1ccc(-c2nc3ccccc3s2)cc1NC(C)=O
InChIKey: MNEJYKVFEAILTN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.37, ALogP 3.93, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): COc1ccc(OC)c(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(F)cc2)c1
InChIKey: FAJCSXPNRKJKSE-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 371.36, ALogP 3.33, HBA 5, HBD 1, PSA 76.07, QED 0.87
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NCCS2)cc1
InChIKey: QIVIBJACTAYJRB-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 20478 nM (pChEMBL 4.690000057220459)
Descriptors: MW 417.58, ALogP 4.27, HBA 7, HBD 0, PSA 54.26, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)/C(=C/c2ccco2)c2ccccc2)c(C)c1
InChIKey: NAPLFHFTRPIGJV-XMHGGMMESA-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 317.39, ALogP 5.08, HBA 2, HBD 1, PSA 42.24, QED 0.68
Compound (SMILES): CNc1nnc(SCC(=O)c2cc(C)n(C3CC3)c2C)s1
InChIKey: FEASAMQDWHVFCY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67540 nM (pChEMBL 4.170000076293945)
Descriptors: MW 322.46, ALogP 3.31, HBA 7, HBD 1, PSA 59.81, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)cc1
InChIKey: MWUYSMSJGMSTFC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.63, ALogP 5.56, HBA 5, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): Cc1noc(/C=C/NCc2cccnc2)c1S(=O)(=O)N(C)CC(=O)N1CCc2ccccc21
InChIKey: NOWLNUHYGRHDPU-FMIVXFBMSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 467.55, ALogP 2.35, HBA 7, HBD 1, PSA 108.64, QED 0.54
Compound (SMILES): Cc1c(C)c2c(OCC(=O)N[C@@H](C)C(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3
InChIKey: VTWLOQSUSUMMTA-LBPRGKRZSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput screening assay for selective inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.43, ALogP 2.48, HBA 6, HBD 2, PSA 115.07, QED 0.74
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccc3scnc3c2)c1
InChIKey: PWGKTMAHFLRPIL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 318.42, ALogP 3.71, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): CO[C@H]1[C@H](O[C@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C\C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
InChIKey: XJSFLOJWULLJQS-FMUBBIFSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 828.01, ALogP 3.01, HBA 16, HBD 3, PSA 206.05, QED 0.15
Compound (SMILES): CC(=O)c1ccc(OCc2cc(C(=O)N3CCN(c4ccccc4)CC3C)no2)cc1
InChIKey: NZNASTOQVFBCJZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 419.48, ALogP 3.81, HBA 6, HBD 0, PSA 75.88, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)c1ncnc(N3CCC4(CC3)OCCO4)c1n2C
InChIKey: LTTFFLLPNMRFTG-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 338.41, ALogP 2.77, HBA 6, HBD 0, PSA 52.41, QED 0.68
Compound (SMILES): CN(C)C(=O)Oc1ccc(-c2cn3cc(Cl)ccc3n2)cc1
InChIKey: LCFXJWKQSXDARD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.76, ALogP 3.72, HBA 4, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C2=N/C(=C\N(C)C)C(=O)O2)cc1
InChIKey: KRZRBFBRYIAOOK-AWTKBBGNSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 272.3, ALogP 2.07, HBA 5, HBD 0, PSA 51.13, QED 0.62
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2ccc(N)cc2)[C@@H]1OC
InChIKey: RZJORDLTBFBRBO-FZAZYMOWSA-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 533.63, ALogP 3.73, HBA 8, HBD 2, PSA 116.11, QED 0.38
Compound (SMILES): O=C(NC1=NCCS1)c1sc2ccccc2c1Cl
InChIKey: ICLSQHWKDXTNRF-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 296.8, ALogP 3.39, HBA 4, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): O=C(NN=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)c1cccc(Cl)c1
InChIKey: CQDUNRBHNLRQBJ-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 448.33, ALogP 4.06, HBA 4, HBD 2, PSA 87.63, QED 0.35
Compound (SMILES): O=C(CSc1nnc2ccccn12)c1ccc2c(c1)OCCO2
InChIKey: YYCYXEXMCIMKLK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 327.37, ALogP 2.48, HBA 7, HBD 0, PSA 65.72, QED 0.54
Compound (SMILES): CN(Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1)Cc1cnc2ccccn12
InChIKey: YZIIBMAJKKVEHH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 423.52, ALogP 5.16, HBA 6, HBD 0, PSA 47.59, QED 0.36
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1
InChIKey: BHMAPVKIMGCGQD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.47, ALogP 2.61, HBA 7, HBD 1, PSA 115.84, QED 0.3
Compound (SMILES): CCOc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1
InChIKey: WLOQOIPSMTWDGU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.38, ALogP 2.39, HBA 8, HBD 0, PSA 88.36, QED 0.62
Compound (SMILES): O=C(c1cc2c(s1)CCCC2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIKey: NEYJZDKDYQYESF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.53, ALogP 3.79, HBA 4, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): COc1ccc(CN2CCC(N(CCc3ccccc3)Cc3ccccc3)CC2)c(OC)c1.O=C(O)C(=O)O
InChIKey: NWYIXAKRNPCAMG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.62, ALogP 5.41, HBA 4, HBD 0, PSA 24.94, QED 0.42
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1
InChIKey: BFQKPARFGMWPRS-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 404.85, ALogP 1.86, HBA 6, HBD 0, PSA 84.74, QED 0.78
Compound (SMILES): COc1ccccc1CNC(=O)CSC1=NCCS1
InChIKey: JPBPDUVRZCHYBH-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 296.42, ALogP 2.15, HBA 5, HBD 1, PSA 50.69, QED 0.9
Compound (SMILES): O=C(Nc1nnc(C2=COCCO2)o1)c1cccc(F)c1
InChIKey: QITYAGXAJASXGG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 291.24, ALogP 1.81, HBA 6, HBD 1, PSA 86.48, QED 0.93
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CCN(c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)C2=O)cc1
InChIKey: HRRFTGUQEIPVJM-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 498.61, ALogP 1.93, HBA 7, HBD 0, PSA 90.47, QED 0.56
Compound (SMILES): CCCCn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21
InChIKey: UULVYDHBIHOGQV-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.5, ALogP 2.03, HBA 7, HBD 2, PSA 98.3, QED 0.63
Compound (SMILES): COc1cc2nc(SCc3c(C)noc3C)n(CCC3=CCCCC3)c(=O)c2cc1OC
InChIKey: KKEPHSWMMVBKEH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 455.58, ALogP 5.2, HBA 8, HBD 0, PSA 79.38, QED 0.26
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3ccc(C)cc3)C(=O)N3CCCC3)cc2c1
InChIKey: CPBPJHSSTIDGOD-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 419.53, ALogP 4.87, HBA 4, HBD 1, PSA 65.9, QED 0.62
Compound (SMILES): Cc1nc(N)sc1-c1csc(NCc2ccccc2)n1
InChIKey: RMMSGACHNAARPR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 302.43, ALogP 3.77, HBA 6, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): CN1CCN(C(c2ccc(Br)cc2)c2cc(Cl)c3cccnc3c2O)CC1
InChIKey: NPFPTWPOQPRCIZ-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 446.78, ALogP 4.69, HBA 4, HBD 1, PSA 39.6, QED 0.63
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2c(O)n[s+]([O-])c2c1
InChIKey: HEMARIRAUVSIOZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 257.18, ALogP 1.48, HBA 7, HBD 1, PSA 142.46, QED 0.49
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(OCc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: NQUPSRTWQDNNAT-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 331.46, ALogP 5.29, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)c2cc(C)sc2N)cc1
InChIKey: ILFMZWVQSYJKTL-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 231.32, ALogP 3.18, HBA 3, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: VMPZWTMXGJDGKM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 487.61, ALogP 2.72, HBA 8, HBD 1, PSA 106.42, QED 0.49
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)NC(=S)Nc1cccc(Cl)c1
InChIKey: JMFVBEVXLZOVQT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.85, ALogP 2.84, HBA 4, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccco1)N1CCN(CC2CC3C=CC2C3)CC1
InChIKey: XUXJIMUBNHLXLE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.37, ALogP 2.25, HBA 3, HBD 0, PSA 36.69, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)cc1S(=O)(=O)N1CCOCC1
InChIKey: KDNRDBKBSQUSQI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 507.57, ALogP 0.67, HBA 8, HBD 1, PSA 139.39, QED 0.42
Compound (SMILES): O=C(c1cccs1)N(Cc1cc2ccccc2nc1O)c1ccccc1
InChIKey: VPWJVPJKURCGOU-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 360.44, ALogP 4.85, HBA 4, HBD 1, PSA 53.43, QED 0.57
Compound (SMILES): Cc1nc2cnc(N(C)C)nc2n(C2CC2)c1=O
InChIKey: MBYZIPIRDJTRMQ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 245.29, ALogP 0.9, HBA 6, HBD 0, PSA 63.91, QED 0.79
Compound (SMILES): CCC1=NN2C(=N)/C(=C\c3cccn3-c3ccc(C)c(C)c3)C(=O)N=C2S1
InChIKey: PVMWAMRIDPIZDK-PHMXDFFTSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.47, ALogP 4.12, HBA 5, HBD 1, PSA 73.81, QED 0.82
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC(C(=O)O)CC1
InChIKey: WBBBQIISBCADLP-VOTSOKGWSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 343.41, ALogP 1, HBA 6, HBD 1, PSA 103.95, QED 0.85
Compound (SMILES): Cc1cc(Cl)n2c(nc3cc(F)c(F)cc32)c1C#N
InChIKey: ZRMURZLAKFYTGW-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 277.66, ALogP 3.6, HBA 3, HBD 0, PSA 41.09, QED 0.59
Compound (SMILES): CC(C)Cc1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCOCC2)o1
InChIKey: NAINPQPZTTYFPH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 384.89, ALogP 3.2, HBA 6, HBD 0, PSA 72.64, QED 0.79
Compound (SMILES): O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)Nc1cccc(F)c1
InChIKey: NTZFMUWFXFTZDP-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 437.86, ALogP 3.64, HBA 5, HBD 1, PSA 73.1, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1
InChIKey: XRWGRMWJPGTBDY-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 449.45, ALogP 5.46, HBA 3, HBD 3, PSA 87.3, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(CN2CCSCC2)NC(=O)NC1c1cccc([N+](=O)[O-])c1
InChIKey: JARWUGJIHRBVCI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.46, ALogP 1.81, HBA 7, HBD 2, PSA 113.81, QED 0.42
Compound (SMILES): Cc1nc2ccccc2[nH]c(=O)c1=NNc1ccc([N+](=O)[O-])cc1
InChIKey: DZXGMVIFXDWOMY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 323.31, ALogP 2.07, HBA 6, HBD 2, PSA 113.28, QED 0.57
Compound (SMILES): COC(=O)c1ccc(NC(S)=Nc2ccccn2)cc1
InChIKey: DWZLBWQNMNGXIJ-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 287.34, ALogP 2.9, HBA 4, HBD 2, PSA 63.58, QED 0.39
Compound (SMILES): O[C@H](CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: QJHCTHPYUOXOGM-XMMPIXPASA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.96, ALogP 4.66, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): Fc1ccccc1N1CCN(Cc2nc(-c3ccc(Cl)cc3Cl)no2)CC1
InChIKey: AWZOFKGUIRYYRP-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 407.28, ALogP 4.5, HBA 5, HBD 0, PSA 45.4, QED 0.64
Compound (SMILES): CCCCCOc1ccc(OC(=O)c2ccncc2)cc1
InChIKey: HQBSNIDDYLTICY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.34, ALogP 3.87, HBA 4, HBD 0, PSA 48.42, QED 0.44