lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: MRBXGCKSWCHGMQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.22, ALogP 4.97, HBA 3, HBD 1, PSA 51.47, QED 0.7
Compound (SMILES): O=C1OCCC1Sc1nnc(-c2cccc(Br)c2)o1
InChIKey: IHEGCGKUCFDNKE-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 341.19, ALogP 2.91, HBA 6, HBD 0, PSA 65.22, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2OCC(=O)c2ccccc2)cc1
InChIKey: YUOLLRXQAODKMA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 345.4, ALogP 4.51, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CCN(c4ccccn4)CC3)cc12
InChIKey: BCEVFOSLYGIEEU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.96, ALogP 4.41, HBA 6, HBD 0, PSA 54.26, QED 0.48
Compound (SMILES): Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NCCc1ccccc1
InChIKey: SNJVUCGDUCHHFW-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.3, ALogP 1.37, HBA 7, HBD 1, PSA 133.2, QED 0.6
Compound (SMILES): COc1ccc(-c2cn3c(n2)sc2cc(C(=O)NCc4cccs4)ccc23)cc1
InChIKey: MIZPXLMYCWCJTE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 419.53, ALogP 5.22, HBA 6, HBD 1, PSA 55.63, QED 0.43
Compound (SMILES): CCc1ccc(C(=O)CC2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)cc1
InChIKey: UORGIEWTPJQFFU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 478.39, ALogP 5.06, HBA 3, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): COc1c(N2CCN(C(S)=NC3CC4CCC3C4)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: MYZZWCWRCHQXRN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 528.65, ALogP 4.17, HBA 6, HBD 2, PSA 87.37, QED 0.34
Compound (SMILES): Cc1[nH]c2nc(SCC(=O)Nc3cccc(F)c3)nc-2cc1Br
InChIKey: XQRXDTQLZUZWGY-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 395.26, ALogP 3.85, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): O=C1CC(c2ccc(F)cc2)Sc2nc(C34CC5CC(CC(C5)C3)C4)nn21
InChIKey: MBQYMJRQTQOUFH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.49, ALogP 4.76, HBA 5, HBD 0, PSA 47.78, QED 0.75
Compound (SMILES): O=C1C(=O)N(CC2COc3ccccc3O2)c2ccccc21
InChIKey: KBIAPJSRBHASBT-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 20788 nM (pChEMBL 4.679999828338623)
Descriptors: MW 295.29, ALogP 2.06, HBA 4, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCN(c4ccc(F)cc4)CC3)c(C#N)c21
InChIKey: NRKLMOVSRUBTCV-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.52, ALogP 1.67, HBA 9, HBD 2, PSA 137.63, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: IASQOINFSDNJIK-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 518.59, ALogP 2.29, HBA 8, HBD 1, PSA 120.47, QED 0.53
Compound (SMILES): Nc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)c(O)c12.[Na+].[Na+].[Na+].[Na+]
InChIKey: HFIYIRIMGZMCPC-YOLJWEMLSA-J
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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 903.9, ALogP 2.64, HBA 20, HBD 6, PSA 399.91, QED 0.05
Compound (SMILES): COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2ccccc2N2CCOCC2)c1
InChIKey: DRWOMNNBYBWZQG-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 456.53, ALogP 2.25, HBA 10, HBD 1, PSA 103.63, QED 0.51
Compound (SMILES): CC(=O)Oc1cccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)c1
InChIKey: QFZMESGMXPUBAX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 352.39, ALogP 3.1, HBA 4, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1cccc(S(N)(=O)=O)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JHWKACKWIZMSPZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 511.99, ALogP 4.13, HBA 6, HBD 2, PSA 120.49, QED 0.4
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccco3)c2C#N)C(C)(C)N1
InChIKey: CRWUNCZENBXURR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.43, ALogP 3.62, HBA 5, HBD 2, PSA 78.06, QED 0.88
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)OC1c1ccc(C(C)C)cc1
InChIKey: WAIRJEDFUSEKGC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.83, ALogP 4.7, HBA 3, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): OCc1cc(-c2ccccn2)no1
InChIKey: XDNGMMUZVUCMJZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 176.17, ALogP 1.23, HBA 4, HBD 1, PSA 59.15, QED 0.75
Compound (SMILES): Cc1csc(N2CCc3ccccc32)n1
InChIKey: MOJSNJDAVCXHMW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 216.31, ALogP 3.15, HBA 3, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cc1Cl
InChIKey: DFHKZOUZDRVELF-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.9, ALogP 4.85, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CCOC(=O)C1CCCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccc(OC)cc2OC)C1
InChIKey: VZHSUCJVKPYKDT-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 496.52, ALogP 3.09, HBA 10, HBD 0, PSA 126.03, QED 0.26
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccccn2)cc1
InChIKey: UZZBEVYYXFQVTN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 375.49, ALogP 2.41, HBA 4, HBD 2, PSA 88.16, QED 0.78
Compound (SMILES): O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCN(c2ccccc2)CC1
InChIKey: YTBZYOVPKPLMIK-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 367.84, ALogP 3.96, HBA 4, HBD 0, PSA 49.58, QED 0.7
Compound (SMILES): Cc1cc(C)nc(NC(=O)/C=C/c2ccccc2Cl)n1
InChIKey: KLZPSOZLBHKGGM-BQYQJAHWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.75, ALogP 3.4, HBA 3, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): O=C(COC(=O)c1cnc(Cl)c(Cl)c1)NCCC1=CCCCC1
InChIKey: FVGHFOZOEYGQIC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.24, ALogP 3.55, HBA 4, HBD 1, PSA 68.29, QED 0.48
Compound (SMILES): Cc1ccc(C)c(NC(=O)C2CCCN2/C=C/C(=O)C(F)(F)F)c1
InChIKey: HMVDSFTXMJVBJO-VQHVLOKHSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 340.35, ALogP 3.35, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4nc(C(F)F)c(Cl)c4C)C3SC2)s1
InChIKey: UKYSLASHEMIDQU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 551.02, ALogP 2.47, HBA 10, HBD 2, PSA 130.31, QED 0.38
Compound (SMILES): COC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)ccc1N1CCOCC1
InChIKey: YJQQDUDASWPWOZ-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 418.52, ALogP 3.23, HBA 6, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2ccccc2F)ccc2cccnc12
InChIKey: MUKYQISWKUJOTN-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 345.38, ALogP 4.68, HBA 4, HBD 2, PSA 58.04, QED 0.56
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccn1
InChIKey: ZKCUOBDDKNGJDQ-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 409.47, ALogP 3.03, HBA 8, HBD 1, PSA 91.16, QED 0.47
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc(OC)c1O
InChIKey: LGBGGISYAWFAHS-AWNIVKPZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 453.52, ALogP 4.41, HBA 6, HBD 2, PSA 101.93, QED 0.39
Compound (SMILES): Cc1c(C(=O)Nc2cccc(Cl)c2)c2ccccn2c1CCc1ccncc1
InChIKey: PCYUPALWQWEQGM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.89, ALogP 5.33, HBA 3, HBD 1, PSA 46.4, QED 0.5
Compound (SMILES): CC1CC(C)CN(C/C=C/c2ccccc2[N+](=O)[O-])C1
InChIKey: MLIFNSQYMKISJW-FNORWQNLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 274.36, ALogP 3.59, HBA 3, HBD 0, PSA 46.38, QED 0.62
Compound (SMILES): CCOC(=O)C1CCCc2c1[nH]c1c(C(=O)O)cccc21
InChIKey: YPSSTTBPDIPQEB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 287.31, ALogP 2.85, HBA 3, HBD 2, PSA 79.39, QED 0.85
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(COCC(F)(F)F)o1
InChIKey: ISQGYDHSAWFBJA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.26, ALogP 2.89, HBA 3, HBD 1, PSA 51.47, QED 0.92
Compound (SMILES): Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C3CC3c3ccccc3)C2SC1
InChIKey: QFJCOLLCUPTBTA-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 472.55, ALogP 0.84, HBA 9, HBD 2, PSA 130.31, QED 0.44
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cn(C)c4ccccc34)nc3cnc(N4CCOCC4)nc32)cc1
InChIKey: URFDSSIAWSQFMY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 468.52, ALogP 3.18, HBA 9, HBD 0, PSA 87.3, QED 0.4
Compound (SMILES): OCCNc1cnc2ccccc2n1
InChIKey: GDFXHUACYALWTH-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 189.22, ALogP 1.03, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCC(=O)NCCc2ccccc2)no1
InChIKey: NKNXXGNQOLRRJB-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 14081 nM (pChEMBL 4.849999904632568)
Descriptors: MW 511.63, ALogP 3.62, HBA 9, HBD 2, PSA 119.12, QED 0.23
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)cc1)Cc1cc(=O)n2ccsc2n1
InChIKey: BYVHXLPPRYJCDG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.84, ALogP 2.48, HBA 6, HBD 1, PSA 66.71, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(C)cc2)cc1C1C2C=CCC(C)C2C(=O)N1Cc1ccccc1
InChIKey: CTLHQYKQJVVDCO-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 437.58, ALogP 6.58, HBA 2, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): Cc1ccc(N2CC(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2=O)cc1
InChIKey: IMWDPGDJZYWTIQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.53, ALogP 2.31, HBA 4, HBD 1, PSA 86.79, QED 0.79
Compound (SMILES): CCCC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: FVKYDVOXMWMSIC-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 336.42, ALogP 1.92, HBA 5, HBD 1, PSA 78.72, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(N2CCOCC2)c(C(=O)Nc2cccc(C)c2)c1
InChIKey: NBBOIPLZTQGCRM-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 353.42, ALogP 3.04, HBA 4, HBD 2, PSA 70.67, QED 0.89
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(Sc1nnc(-c2cccs2)o1)c1ccccc1
InChIKey: ZHPXFSJEEHNCJV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.55, ALogP 5.59, HBA 7, HBD 1, PSA 77.25, QED 0.38
Compound (SMILES): Cc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: PCRVABPCZOGPGA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 263.28, ALogP 1.83, HBA 6, HBD 1, PSA 73.34, QED 0.89
Compound (SMILES): COc1cccc(NC(=O)C2CCCO2)c1
InChIKey: VWGHRNOZWJNARP-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 221.26, ALogP 1.81, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COc1ccc(-c2nc(CN3CCN(C(=O)c4ccco4)CC3)c(C)o2)c(F)c1
InChIKey: PIVPRXDLMKXTGF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.42, ALogP 3.35, HBA 6, HBD 0, PSA 71.95, QED 0.66
Compound (SMILES): CC(C)(C)c1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: PXJAFAZWDJVXBX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 263.36, ALogP 3.43, HBA 4, HBD 0, PSA 43.1, QED 0.73
Compound (SMILES): CCc1cc(C(=O)NN=C(S)Nc2cccc(C)c2)cs1
InChIKey: IIJCCQAJPPTHMR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.46, ALogP 3.66, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): COc1ccc(NC(=S)N2CCc3cc(OC)c(OC)cc3C2)cc1
InChIKey: KYJVVLOSSAZKMO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 358.46, ALogP 3.47, HBA 4, HBD 1, PSA 42.96, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)CN(C(=O)c2csnn2)c2ccc3c(c2)OCCO3)cc1
InChIKey: LJKDBZAPOHRTGW-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 17866.1 nM (pChEMBL 4.75)
Descriptors: MW 440.48, ALogP 2.28, HBA 8, HBD 1, PSA 102.88, QED 0.6
Compound (SMILES): CC1CCN(C(=O)c2cc3ccccc3o2)CC1
InChIKey: XNQRJSVFBWPVGG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 243.31, ALogP 3.3, HBA 2, HBD 0, PSA 33.45, QED 0.77
Compound (SMILES): CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(C)ccc1C
InChIKey: XBSJOCNECRMVJX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 429.56, ALogP 5.32, HBA 5, HBD 1, PSA 72.47, QED 0.54
Compound (SMILES): O=C(Cc1cc(O)nc(O)n1)NCc1ccccc1
InChIKey: QNSOEQNPMTZZSU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 259.26, ALogP 0.75, HBA 5, HBD 3, PSA 95.34, QED 0.75
Compound (SMILES): CC(=O)c1c(C)nc(-c2ccccc2)nc1N
InChIKey: SSCOMJFZOSOOKU-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 227.27, ALogP 2.24, HBA 4, HBD 1, PSA 68.87, QED 0.8
Compound (SMILES): O=C(c1cccs1)c1cn(CCOc2ccc(Cl)cc2)c2ccccc12
InChIKey: ZWEURFXBRYWTGQ-UHFFFAOYSA-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 381.88, ALogP 5.67, HBA 4, HBD 0, PSA 31.23, QED 0.4
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)c1
InChIKey: UOXMEVLPFDLSEG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.62, ALogP 4.88, HBA 6, HBD 1, PSA 84.3, QED 0.39
Compound (SMILES): CC(C)CCN(CCC(C)C)C/C(O)=C(\C#N)c1nc(-c2ccccc2)cs1
InChIKey: VXVIBWNBWBPBKK-XDOYNYLZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 397.59, ALogP 6, HBA 5, HBD 1, PSA 60.15, QED 0.39
Compound (SMILES): COc1ccc(CNC(=O)C(CCSC)NS(=O)(=O)c2ccccc2F)cc1
InChIKey: DYRKKPQWIITCRN-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 426.54, ALogP 2.55, HBA 5, HBD 2, PSA 84.5, QED 0.61
Compound (SMILES): COc1ccc(C2=NN3C(C2)c2ccccc2OC32C(=O)N(C)c3ccccc32)cc1
InChIKey: RFQXCZMWXXZRCN-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 411.46, ALogP 4.07, HBA 5, HBD 0, PSA 54.37, QED 0.64
Compound (SMILES): COCCN(C(=O)c1ccco1)c1nnc(-c2ccc(OC)c(OC)c2)s1
InChIKey: XOJRHTMITLNYTM-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 389.43, ALogP 3.11, HBA 8, HBD 0, PSA 86.92, QED 0.58
Compound (SMILES): COc1cccc(CN2C(=O)N(c3ccc(C)cc3)C(=O)C2CC(=O)Nc2cc(OC)cc(OC)c2)c1
InChIKey: AGTMBQHBMOGJGZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 503.56, ALogP 4.39, HBA 6, HBD 1, PSA 97.41, QED 0.44
Compound (SMILES): COc1ccc(-n2c(SC(CN3CCCCC3)CN3CCCC3=O)nc3ccccc3c2=O)cc1.Cl
InChIKey: VIQMBEAWDPGVQQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 492.65, ALogP 3.96, HBA 7, HBD 0, PSA 67.67, QED 0.35
Compound (SMILES): CCC(C)c1ccccc1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: LLBRVKZLLBPWLS-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 477.54, ALogP 4.37, HBA 6, HBD 1, PSA 106.61, QED 0.41
Compound (SMILES): Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1
InChIKey: HMAOBYVPCGRUKK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 560.31, ALogP 6.97, HBA 5, HBD 1, PSA 69.29, QED 0.15
Compound (SMILES): CCN(CC)CCNC(=O)Cc1c(C(=O)O)n(CC)c2ccccc12
InChIKey: TUTINVCTLGWLND-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.44, ALogP 2.36, HBA 4, HBD 2, PSA 74.57, QED 0.73
Compound (SMILES): COc1ccc(OC)c(C2SCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIKey: KSDJIBVCBHSLLZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.47, ALogP 4.16, HBA 5, HBD 0, PSA 55.84, QED 0.71
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)COc2cc(=O)n(C)c3ccccc23)CC1
InChIKey: MNCOVVCUWIJYPF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.92, ALogP 3.23, HBA 5, HBD 0, PSA 54.78, QED 0.64
Compound (SMILES): Cc1ccc2nc(NCC(N)=O)nc(-c3ccccc3)c2c1
InChIKey: MQTVARDHXRJYAP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 292.34, ALogP 2.5, HBA 4, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2nncs2)cc1
InChIKey: AHOPPUQELZMOET-RMKNXTFCSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 287.39, ALogP 3.49, HBA 4, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)c1csnn1
InChIKey: SJVJPCWXLNGPOG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 415.54, ALogP 3.29, HBA 7, HBD 1, PSA 88.08, QED 0.67
Compound (SMILES): Brc1cccc(CSc2nnc(-c3ccncc3)o2)c1
InChIKey: KXZXXFICZUIBPN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.23, ALogP 4.19, HBA 5, HBD 0, PSA 51.81, QED 0.66
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: KUMBZZBJHIEUTA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 388.49, ALogP 3.51, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): O=C(CCCCCCN1C(=O)c2ccccc2C1=O)Nc1nccs1
InChIKey: IYRRJICBBVMPOU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.44, ALogP 3.33, HBA 5, HBD 1, PSA 79.37, QED 0.58
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC3CCCC3)n2N)c1
InChIKey: PDZIYMNVSXSAGH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 452.61, ALogP 1.84, HBA 8, HBD 2, PSA 123.21, QED 0.44
Compound (SMILES): CCOc1ccc(-c2c(C)[n+](-c3ccc(OCC)cc3)c3n2CCCCC3)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: KBZYZXHTBUNKMK-UHFFFAOYSA-M
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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 391.54, ALogP 5.26, HBA 3, HBD 0, PSA 27.27, QED 0.54
Compound (SMILES): CCCN(CCC)CCCNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIKey: QNARXVIJNWXBHM-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 467.66, ALogP 2.72, HBA 7, HBD 1, PSA 95.5, QED 0.51
Compound (SMILES): Cc1ncc(CSC(=N)N)n1Cc1ccccc1
InChIKey: FHFHMOYELTZEQX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 260.37, ALogP 2.37, HBA 4, HBD 2, PSA 67.69, QED 0.65
Compound (SMILES): CC1CCN(C(=O)c2cc3c(ccc4ccccc43)o2)CC1
InChIKey: KBUGOUFFTMZFKA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 4.46, HBA 2, HBD 0, PSA 33.45, QED 0.66
Compound (SMILES): CCOc1ccc(-c2ncnn2-c2sc3c(c2C#N)CCCCC3)cc1
InChIKey: UMWKKXAARXNWGJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 364.47, ALogP 4.54, HBA 6, HBD 0, PSA 63.73, QED 0.64
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)COC(=O)/C=C/c1c(C)nn(C2CCS(=O)(=O)C2)c1Cl
InChIKey: GRTYMEJIYFUBBE-GQCTYLIASA-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 502.38, ALogP 3.06, HBA 8, HBD 1, PSA 116.59, QED 0.46
Compound (SMILES): O=C(CCC1CCCN(Cc2cccc(Cl)c2)C1)NCc1ccccc1F
InChIKey: GEIYGRSCSOPTQI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.91, ALogP 4.79, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(CSc1ncccn1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: FADBHQBFQPVVKF-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 324.75, ALogP 2.77, HBA 6, HBD 1, PSA 98.02, QED 0.39
Compound (SMILES): COc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc(OC)c1OC
InChIKey: USSUSGKRFOTQER-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 439.86, ALogP 4.82, HBA 7, HBD 1, PSA 95.71, QED 0.46