lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1
InChIKey: SDKNWFMPLNTIMI-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 420.65, ALogP 4.6, HBA 4, HBD 2, PSA 84.23, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)C(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1C
InChIKey: QVPFISGFRSBVFC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 447.48, ALogP 4.74, HBA 4, HBD 2, PSA 71.09, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc32)c(C)c1
InChIKey: CTLLMFIZDLIVQP-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 457.49, ALogP 3.2, HBA 7, HBD 1, PSA 91.56, QED 0.5
Compound (SMILES): O=C(NCCCn1ccnc1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
InChIKey: RRRDJPAEZOSYHB-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 402.45, ALogP 2.64, HBA 5, HBD 2, PSA 93.09, QED 0.57
Compound (SMILES): CCCN(CCC)C(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1
InChIKey: BMNRCXMPFUYBFD-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 423.54, ALogP 2.18, HBA 6, HBD 0, PSA 92.83, QED 0.68
Compound (SMILES): CCc1c(C)nc2cc(C)nn2c1O
InChIKey: IJSTVXZSKHWPMA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 191.23, ALogP 1.61, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1cccs1
InChIKey: MCAIPVUGMRIXBJ-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 314.41, ALogP 3.63, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CC(C)(C)S(=O)(=O)c1cnc(-c2cnccn2)nc1N
InChIKey: UXGGCVDWUXXMPX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.35, ALogP 1.09, HBA 7, HBD 1, PSA 111.72, QED 0.88
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1C(=O)O)OCCCO2
InChIKey: QENUGJNCJBIAMS-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 343.34, ALogP 2.81, HBA 5, HBD 2, PSA 94.09, QED 0.89
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCCCC2)cc1[N+](=O)[O-]
InChIKey: YFTYKDOCMSBHOO-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 323.37, ALogP 2.1, HBA 5, HBD 1, PSA 84.71, QED 0.52
Compound (SMILES): Cc1c(CCC(=O)NCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
InChIKey: FIWUTFDTAXZISI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.41, ALogP 3.65, HBA 5, HBD 2, PSA 109.75, QED 0.47
Compound (SMILES): CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)[C@@H]2C[C@@H](C)N=C(S)N2)CC1
InChIKey: DULQZQMDVKFYNR-AEFFLSMTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.58, ALogP 2.83, HBA 5, HBD 2, PSA 71, QED 0.55
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N(C(C)C)C(C)C
InChIKey: VANSXTCVYOAKDI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 465.04, ALogP 2.93, HBA 6, HBD 1, PSA 92.78, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)c1
InChIKey: NGRIZOHHQLUWGZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.41, ALogP 3.91, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3nncc-3c(O)n2-c2ccccc2OC)cc1OC
InChIKey: ZNQVUNHYUYXDRE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 467.51, ALogP 3.23, HBA 10, HBD 2, PSA 120.62, QED 0.3
Compound (SMILES): COCc1cc(C)nc(NCCc2ccccc2)c1C#N
InChIKey: QLFRRVLHBOHXTI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 281.36, ALogP 3.06, HBA 4, HBD 1, PSA 57.94, QED 0.88
Compound (SMILES): CC1Cc2c([nH]c3ccccc23)C(=O)N1
InChIKey: XYSYHCDITGMJMX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 200.24, ALogP 1.84, HBA 1, HBD 2, PSA 44.89, QED 0.67
Compound (SMILES): CCc1nn(CC(=O)NCCCN(CC)c2cccc(C)c2)c(=O)c2cc3occc3n12
InChIKey: OICHACUDSHQPOL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.53, ALogP 3.15, HBA 7, HBD 1, PSA 84.78, QED 0.41
Compound (SMILES): Cc1cccc2sc(NNC(=O)c3ccc4c(c3)OCCO4)nc12
InChIKey: KSFHUHNICWODPW-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 341.39, ALogP 3.13, HBA 6, HBD 2, PSA 72.48, QED 0.72
Compound (SMILES): O=C(COc1ccccc1)NCCc1csc(-c2cccc(F)c2)n1
InChIKey: ROQJSNVPBXLXDY-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 356.42, ALogP 3.69, HBA 4, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): O=C(NCc1ccco1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: ZNZWVYFXMLAVNW-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 432.5, ALogP 4.35, HBA 5, HBD 1, PSA 63.3, QED 0.49
Compound (SMILES): Cc1nn(C(=O)COc2ccccc2)c(C)c1Sc1ccccc1
InChIKey: NBPFQEFUKLKHAU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 338.43, ALogP 4.37, HBA 5, HBD 0, PSA 44.12, QED 0.69
Compound (SMILES): O=C1CN(c2nc3ccccc3n3cnnc23)CC(=O)N1CCc1ccccc1
InChIKey: SMWBUXZLLHGKHV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.42, ALogP 1.7, HBA 7, HBD 0, PSA 83.7, QED 0.5
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIKey: GSGSSQVAZQNKKR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.51, ALogP 3, HBA 5, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): N#Cc1c2n(c3c(=O)n(Cc4ccccc4)cnc13)CCCC2
InChIKey: RPYXBCYDZWSQKJ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 304.35, ALogP 2.45, HBA 5, HBD 0, PSA 63.61, QED 0.73
Compound (SMILES): COC(=O)c1cccc(NC(=O)CN2CCc3ccccc3C2)c1
InChIKey: INVKFXKGWLQDDD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.38, ALogP 2.47, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): Nc1ccc(N=Nc2ccc(N)cc2)cc1
InChIKey: KQIKKETXZQDHGE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 212.26, ALogP 3.27, HBA 4, HBD 2, PSA 76.76, QED 0.59
Compound (SMILES): Cn1ccnc1SCC(=O)c1cc2ccccc2o1
InChIKey: ZTAIQHIMYDDIQB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 272.33, ALogP 3.14, HBA 5, HBD 0, PSA 48.03, QED 0.54
Compound (SMILES): CCn1nc(NC(=O)c2ccncc2)c2cc3ccccc3nc21
InChIKey: UEBJOUHLOPRPQU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 3.25, HBA 5, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): COc1ccc(C2c3c(C)n[nH]c3CC(C)(O)C2C(C)=O)cc1OC
InChIKey: MBIMTDRCHGLGLC-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 = 10 nM (pChEMBL 8)
Descriptors: MW 344.41, ALogP 2.38, HBA 5, HBD 2, PSA 84.44, QED 0.89
Compound (SMILES): COc1cccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(C)C3=O)c1
InChIKey: QQGRUKJCOZHGAE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.36, ALogP 2.97, HBA 4, HBD 2, PSA 78.45, QED 0.77
Compound (SMILES): Cc1cc2ncn(C3CC(=O)N(Cc4ccccc4)C3=O)c2cc1C
InChIKey: AKCWSPBGPWUTAS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.39, ALogP 3.15, HBA 4, HBD 0, PSA 55.2, QED 0.69
Compound (SMILES): Cc1noc(C)c1C(=O)Nc1sc(C)c(C)c1C#N
InChIKey: RVKZWCGQLPGETM-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 275.33, ALogP 3.09, HBA 5, HBD 1, PSA 78.92, QED 0.91
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3C2c2ccc(O)c(OC)c2)cc1
InChIKey: UGNPGLJGCKPZTB-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 475.53, ALogP 4.78, HBA 7, HBD 2, PSA 104.75, QED 0.39
Compound (SMILES): CCOC(=O)c1c(CN2CCOCC2)n(C)c2cc(Br)c(O)c(CN(C)C)c12.Cl
InChIKey: XSWPGUSMEWYQQP-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 454.37, ALogP 2.72, HBA 7, HBD 1, PSA 67.17, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)O)c(C)n2)cc1
InChIKey: IGFOZSKLXZPYAD-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 227.26, ALogP 3.06, HBA 2, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): COc1cc(S(=O)(=O)Nc2cccnc2)ccc1Cl
InChIKey: DRKGWWDAEQQNDI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.75, ALogP 2.54, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): Cc1cc(C(=O)Cn2c(CO)nc3ccccc32)c(C)n1C
InChIKey: MPBVQQZKUYGALU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.36, ALogP 2.37, HBA 5, HBD 1, PSA 60.05, QED 0.75
Compound (SMILES): COc1ccc(CC2(CO)CCN(Cc3cnn(C)c3)CC2)cc1
InChIKey: ZLFXAVOAUBOBQS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.44, ALogP 2.25, HBA 5, HBD 1, PSA 50.52, QED 0.88
Compound (SMILES): O=c1cc(-c2c(F)c(F)c(F)c(F)c2F)oc2c(F)c(F)c(F)c(F)c12
InChIKey: ZFKBSGGDYDUQHX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.15, ALogP 4.71, HBA 2, HBD 0, PSA 30.21, QED 0.35
Compound (SMILES): N#C/C(=C(/O)CCl)c1nnc2n1CCCCC2
InChIKey: YHKAIDWCAOGZMK-HJWRWDBZSA-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 252.71, ALogP 2.04, HBA 5, HBD 1, PSA 74.73, QED 0.5
Compound (SMILES): c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13
InChIKey: FTOVXSOBNPWTSH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.32, ALogP 5.64, HBA 0, HBD 0, PSA 0, QED 0.31
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Cc2c(C(=O)O)[nH]c3ccccc23)CC1
InChIKey: IBYFFHCLCCMSQR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.39, ALogP 2.21, HBA 4, HBD 2, PSA 99.7, QED 0.8
Compound (SMILES): CCn1c(C)nc([N+](=O)[O-])c1Sc1ccc(F)cc1
InChIKey: SBIUFAIQRORPGW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.31, ALogP 3.41, HBA 5, HBD 0, PSA 60.96, QED 0.64
Compound (SMILES): Cc1cc2c(nn1)CCc1nonc1-2
InChIKey: XCTGVAZZQSNJFW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 188.19, ALogP 0.93, HBA 5, HBD 0, PSA 64.7, QED 0.62
Compound (SMILES): CCc1nc(N)c(C#N)c(-c2ccccc2OC)c1C
InChIKey: NPJNUVCVZSSZHP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.33, ALogP 3.08, HBA 4, HBD 1, PSA 71.93, QED 0.93
Compound (SMILES): CC1(C)CN(O)CCN1O
InChIKey: LZYNOFPEHTXCTK-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 146.19, ALogP 0.16, HBA 4, HBD 2, PSA 46.94, QED 0.51
Compound (SMILES): CCc1cccc(C)c1NC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)CC1
InChIKey: RBDKNRWYZZIFDM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 468.61, ALogP 5.16, HBA 6, HBD 1, PSA 75.94, QED 0.44
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccnc2Cl)ccc1Cl
InChIKey: BCUDKRFRHYEDDG-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 402.3, ALogP 3.67, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(F)cc1
InChIKey: BMMNTSMHHGMEAL-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 319.34, ALogP 2.02, HBA 3, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): COCCNC(=O)c1ccc(NC(C)=O)cc1
InChIKey: SLNZOJDVJKGVRO-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 236.27, ALogP 1.02, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: NJKOLYAEHSGAIC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.36, ALogP 1.43, HBA 5, HBD 3, PSA 113.6, QED 0.72
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)CCc2ccccn2)c1
InChIKey: PUHQXTKMPBJFIP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.49, ALogP 1.48, HBA 5, HBD 1, PSA 74.77, QED 0.73
Compound (SMILES): Cc1ccc(-c2nc3n(n2)C(c2ccccc2Cl)C=C(c2ccc(Cl)cc2)N3)cc1
InChIKey: SYZVELBUEBWBRG-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 433.34, ALogP 6.62, HBA 4, HBD 1, PSA 42.74, QED 0.4
Compound (SMILES): O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCCN1CCC(Cc2ccccc2)CC1
InChIKey: KQWMLSKVICKNJX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.04, ALogP 4.31, HBA 4, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1N=Cc1c(Cl)cccc1Cl
InChIKey: FEXGDGJDKCAICW-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 415.31, ALogP 4.81, HBA 6, HBD 2, PSA 71.75, QED 0.37
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1N=Cc1c(Cl)cccc1Cl
InChIKey: FEXGDGJDKCAICW-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 415.31, ALogP 4.81, HBA 6, HBD 2, PSA 71.75, QED 0.37
Compound (SMILES): O=C(CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: WZSXQVUTYDCZRO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 661.29, ALogP 9.42, HBA 5, HBD 2, PSA 76.14, QED 0.12
Compound (SMILES): O=C(CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3)NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: XPNGWXVMPJPEMO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 675.32, ALogP 9.81, HBA 5, HBD 2, PSA 76.14, QED 0.11
Compound (SMILES): Ic1ccc(CNC2C3C4CC5C6C4C2C6C2(OCCO2)C53)cc1
InChIKey: RWAPBWHKJIEQJV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 435.31, ALogP 2.88, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)[C@@H]1C(=O)C=C4S[C@@H](C[C@@]43[C@H]1O)N2
InChIKey: QJMJSLBHDYZDDN-JRXCTEAYSA-O
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Displacement of GST-tagged p300-CH1 domain (323 to 423 residues) from synthetic biotinylated HIF-1alpha C-TAD domain (786 to 826 residues) (unknown origin) measured after overnight incubation by fluorescence analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 352.4, ALogP 0.09, HBA 5, HBD 3, PSA 85.2, QED 0.58
Compound (SMILES): Clc1ccc(-c2[nH]nc3c2CNCC3)cc1
InChIKey: IKIYYMZYRARVEU-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to IVLM methyl-labeled SOS1 catalytic domain (566 to 1046 residues) (unknown origin) by 1H-13C HMQC NMR analysis
Measurement: Kd = 330000 nM (pChEMBL 3.4800000190734863)
Descriptors: MW 233.7, ALogP 2.38, HBA 2, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: CMVDRFFMSYMSRT-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 297.36, ALogP 5.04, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): C[C@@H]1NCCc2cc(O)c(O)cc21
InChIKey: IBRKLUSXDYATLG-LURJTMIESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 179.22, ALogP 1.3, HBA 3, HBD 3, PSA 52.49, QED 0.53
Compound (SMILES): CN(C)/C=N/c1ccc(Cl)c(Cl)c1
InChIKey: JMBHBSJRJMMZLO-WUXMJOGZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 217.1, ALogP 3.21, HBA 1, HBD 0, PSA 15.6, QED 0.55
Compound (SMILES): Clc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: FYOVPXMSRXGEEZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior to Hoechst 33342 addition measured every 60 secs up to 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 331.81, ALogP 5.69, HBA 3, HBD 1, PSA 37.81, QED 0.52
Compound (SMILES): CCN1CCCC[C@@H]1[C@H](CO)c1ccccc1
InChIKey: BHAGCFGXKSMVPG-HUUCEWRRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 233.35, ALogP 2.64, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1cc(CN)c(C)cc1CN
InChIKey: AJSMFLLYPNSHIV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 164.25, ALogP 1.22, HBA 2, HBD 2, PSA 52.04, QED 0.69
Compound (SMILES): O=C(CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: KLGKWPHPNYLNFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 647.26, ALogP 9.03, HBA 5, HBD 2, PSA 76.14, QED 0.13
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](OC(=O)CN)CC4)c3)c2C1
InChIKey: AVDSOVJPJZVBTC-CTYIDZIISA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant human full length HSP90 alpha expressed in Escherichia coli cells after 1 hr by fluorescence polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 521.54, ALogP 3.37, HBA 8, HBD 3, PSA 142.33, QED 0.49
Compound (SMILES): OC(Cn1ccnc1)c1cccc(-c2ccccc2)c1
InChIKey: JWWMXZIDNWAXKR-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley albino rat spleen microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 264.33, ALogP 3.28, HBA 3, HBD 1, PSA 38.05, QED 0.78
Compound (SMILES): COC(=O)c1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: NIBWPUGZCXNNPC-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells incubated for 30 mins prior to cromogenic substrate addition by spectrophotometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 313.31, ALogP 2, HBA 5, HBD 3, PSA 114.5, QED 0.34
Compound (SMILES): C#CCNC1CCc2c(OC(=O)N(C)C)cccc21
InChIKey: ACQQSVLNYFFGER-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 258.32, ALogP 1.96, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Cc1ccsc1C(=COCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChIKey: LDRYKGXVXNQQTQ-MRXNPFEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 391.56, ALogP 4.63, HBA 5, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): COc1ccc2c(CCCCN3CCCCC3(C)C)cccc2c1
InChIKey: INSTYRCFWTXRGE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum by competition binding assay
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 325.5, ALogP 5.44, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): Cc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: RNWRFZQMDQTFFB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 228.29, ALogP 2.43, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): Clc1ccc(C(c2ccncc2)c2ccc(Cl)cc2)cc1
InChIKey: WVTMLTGHIFEUFQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 159.96 nM (pChEMBL 6.800000190734863)
Descriptors: MW 314.22, ALogP 5.57, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Nc1nc(O)c2[nH]c(N)c(Cc3ccsc3)c2n1
InChIKey: QQMYLWYFXGDKRG-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 261.31, ALogP 1.48, HBA 6, HBD 4, PSA 113.84, QED 0.56
Compound (SMILES): CSC[C@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@@H]1O
InChIKey: PLIGEAXYYNDCDB-RXDXJJGDSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KPI8
Assay: Binding affinity to His-tagged Vibrio cholerae recombinant MTAN expressed in Escherichia coli B21
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 295.37, ALogP -0.36, HBA 7, HBD 5, PSA 120.08, QED 0.52
Compound (SMILES): CCOc1cc(C)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3Cl)cccc12
InChIKey: CCSPRTPOCFHQQR-LFIBNONCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from cloned human B2 bradykinin receptor expressed in CHO cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 635.55, ALogP 5.98, HBA 6, HBD 2, PSA 109.86, QED 0.2
Compound (SMILES): COc1cc2c(cc1OC)CN(C)CC2
InChIKey: TXPPKWZEHFNZOE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4/beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 207.27, ALogP 1.69, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)[C@H](C)NCC2
InChIKey: HMYJLVDKPJHJCF-QMMMGPOBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 207.27, ALogP 1.91, HBA 3, HBD 1, PSA 30.49, QED 0.8
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCOCCN2c3ccccc3C=Cc3ccccc32)C1
InChIKey: NIQMNNPILYBQFU-OAQYLSRUSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GABA uptake at GAT-1 (unknown origin)
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 392.5, ALogP 4.12, HBA 4, HBD 1, PSA 53.01, QED 0.72
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C[C@@H]1Oc1ccc(O)cc12
InChIKey: SWSWMDIANWWRGX-IRXDYDNUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor (unknown origin)
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 273.38, ALogP 2.92, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(C)c2)C1
InChIKey: HLNOXCRCYMOMLA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as assessed as increase in beta-arrestin-2 recruitment after 60 mins by luminescence assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 343.85, ALogP 4.24, HBA 3, HBD 2, PSA 43.7, QED 0.65
Compound (SMILES): O=C(NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)OCCC3
InChIKey: RJZPCUVMLZBWGD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate by spectrophotometric analysis
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 681.71, ALogP 10.14, HBA 5, HBD 2, PSA 76.14, QED 0.13
Compound (SMILES): CC1(C(=O)O[C@H]2C[N+]3(CCCOc4ccccc4)CCC2CC3)c2ccccc2Oc2ccccc21
InChIKey: QIEUGZFWENFVBK-BRRDBMODSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: [3H]-NMS Binding Assay: The binding of [3H]-NMS to human muscarinic receptors was performed according to Waelbroek et al (1990) (1). Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the human muscarinic receptors Hm3 were used.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 484.62, ALogP 5.72, HBA 4, HBD 0, PSA 44.76, QED 0.24
Compound (SMILES): CCCN(CCC)C1Cc2ccccc2C1
InChIKey: LEACNHXRZNVYRP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from wild type human dopamine D3 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 217.36, ALogP 3.28, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccccc1
InChIKey: YLKDCSKJNOKCGZ-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO-K1 cells assessed as reduction in [14C]-alpha-methylglucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 373.46, ALogP 3.41, HBA 5, HBD 2, PSA 63.17, QED 0.52
Compound (SMILES): CCNCCCCNCCCCNCCCCNCCCCNC/C=C\CNCCCCNCCCCNCCCCNCCCCNCC
InChIKey: BDTMNIXVRYGYPA-DQRAZIAOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length N-terminal 6x His-tagged human LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate by luminol dependent chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 711.23, ALogP 3.72, HBA 10, HBD 10, PSA 120.3, QED 0.03
Compound (SMILES): N=C(N)NCCSC(=N)N
InChIKey: GSYGTVNTZHFQQH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 161.23, ALogP -0.9, HBA 3, HBD 5, PSA 111.77, QED 0.21
Compound (SMILES): Ic1ccc(CNC2C3C4CC5C6C4C2C6C2(OCCO2)C53)cc1
InChIKey: RWAPBWHKJIEQJV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 435.31, ALogP 2.88, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): CCN(CC)C(C)C(=O)c1ccccc1
InChIKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: CMVDRFFMSYMSRT-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 297.36, ALogP 5.04, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): C[C@@H]1NCCc2cc(O)c(O)cc21
InChIKey: IBRKLUSXDYATLG-LURJTMIESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 179.22, ALogP 1.3, HBA 3, HBD 3, PSA 52.49, QED 0.53
Compound (SMILES): Clc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: FYOVPXMSRXGEEZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 331.81, ALogP 5.69, HBA 3, HBD 1, PSA 37.81, QED 0.52