lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(NC(C)c2ccccc2)c2c3c(sc2n1)CCC3
InChIKey: XWIUAXOVMXBQIA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.44, ALogP 4.66, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): C=CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCCOc1ccc(OC)cc1
InChIKey: BVEGLWLOQHKZSP-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 507.44, ALogP 4.92, HBA 7, HBD 1, PSA 78.27, QED 0.21
Compound (SMILES): COc1ccc(C2C(O)C(c3c[nH]c4ccccc34)=NN2C(=O)CCl)cc1
InChIKey: NBHBZOXYVBCAMQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 383.84, ALogP 3.06, HBA 4, HBD 2, PSA 77.92, QED 0.68
Compound (SMILES): CCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1
InChIKey: MEDFWXPVXHBGET-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 476.57, ALogP 4.08, HBA 6, HBD 0, PSA 72.22, QED 0.51
Compound (SMILES): O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1c2ccccc2CCc2ccccc21
InChIKey: DIPLADCLJYNRDD-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.54, ALogP 5.77, HBA 5, HBD 1, PSA 75.02, QED 0.35
Compound (SMILES): CCOC(=O)NC1(NC2CCCCC2)Oc2ccccc2O1
InChIKey: WJWHLTYQIODPJP-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  88378 nM (pChEMBL 4.053999900817871)
Descriptors: MW 306.36, ALogP 2.74, HBA 5, HBD 2, PSA 68.82, QED 0.84
Compound (SMILES): Brc1ccc(-c2nn3c(-c4ccncc4)nnc3s2)o1
InChIKey: VDJBFENVENLZIE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 348.19, ALogP 3.27, HBA 7, HBD 0, PSA 69.11, QED 0.56
Compound (SMILES): CSc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)cc1
InChIKey: SGIBNZUHFWIYBS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.44, ALogP 4.59, HBA 7, HBD 1, PSA 60.68, QED 0.53
Compound (SMILES): Cc1cccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)c1C
InChIKey: ZHRWQFOCNMTEHF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 429.51, ALogP 4.47, HBA 7, HBD 1, PSA 89.25, QED 0.45
Compound (SMILES): Cc1c(Cl)c(=O)n2c(=O)c(Cl)c(C)n12
InChIKey: KFPXZZNCTKCXSW-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 233.05, ALogP 1.12, HBA 4, HBD 0, PSA 42.96, QED 0.68
Compound (SMILES): Cc1csc(NC(=O)c2sccc2C)n1
InChIKey: CYNKNVAUNJKCOY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 238.34, ALogP 3.07, HBA 4, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CCCOc1ccc(CC(=O)NN=C(S)Nc2ccccc2)cc1Br
InChIKey: FBOATFOAKFGJIF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 422.35, ALogP 4.21, HBA 3, HBD 3, PSA 62.72, QED 0.27
Compound (SMILES): O=C1CCCC2=C1C1(CCCC1)NC(Nc1nc3ccccc3s1)=N2
InChIKey: ODANYRXUIXFPLA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.46, ALogP 3.99, HBA 6, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccccc3)n2)cc1
InChIKey: PPOYYUORQZWNBF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.39, ALogP 4.14, HBA 7, HBD 3, PSA 122.08, QED 0.44
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1CS(=O)(=O)c1ccccc1
InChIKey: WKPVVVYQFBIDKY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 410.88, ALogP 5.29, HBA 4, HBD 0, PSA 64.35, QED 0.42
Compound (SMILES): NC(=O)c1cc(N)ccc1N1CCCC1
InChIKey: ZGAKJYKEQQWIJS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 205.26, ALogP 0.97, HBA 3, HBD 2, PSA 72.35, QED 0.71
Compound (SMILES): CN(C)c1ccc(-c2cc(N(C)Cc3ccco3)ncn2)cc1
InChIKey: DXKAYSICARRIKC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 308.39, ALogP 3.44, HBA 5, HBD 0, PSA 45.4, QED 0.72
Compound (SMILES): CCc1ccc(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1.Cl
InChIKey: MILYTCZUDNKLJM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.59, ALogP 4.15, HBA 5, HBD 1, PSA 70.08, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(O)cc(NS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: IPRFSMUAITXYOU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.54, ALogP 3.33, HBA 7, HBD 3, PSA 121.28, QED 0.38
Compound (SMILES): Cc1c(C)c2ccc(OCC(=O)N(C)C)c(C)c2oc1=O
InChIKey: KMRHLJDGJBQBDP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.33, ALogP 2.19, HBA 4, HBD 0, PSA 59.75, QED 0.81
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc3c4ccccc4ccc3[n+]2-c2ccccc2)cc1.[Cl-]
InChIKey: DNBGXCVAILAKLK-UHFFFAOYSA-M
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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 401.53, ALogP 6.51, HBA 1, HBD 0, PSA 7.12, QED 0.25
Compound (SMILES): CNc1ccccc1C(C)(C)c1cc(-c2cccc(OC)c2)no1
InChIKey: VZFAJIKCBHJIEG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.41, ALogP 4.72, HBA 4, HBD 1, PSA 47.29, QED 0.74
Compound (SMILES): Cc1sc(NC(=O)CCCC(=O)O)c(C(N)=O)c1-c1ccccc1
InChIKey: BJVOSOVZVGSMPK-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 12648.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.41, ALogP 3.02, HBA 4, HBD 3, PSA 109.49, QED 0.72
Compound (SMILES): CC(C)(C)SCCNC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: RABHVEZSKMLFLP-BQYQJAHWSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6290 nM (pChEMBL 5.201000213623047)
Descriptors: MW 308.4, ALogP 3.26, HBA 4, HBD 1, PSA 72.24, QED 0.38
Compound (SMILES): COc1ccc(OC)c(-n2c(S)nnc2-c2ccc(O)cc2O)c1
InChIKey: JCXIMXAVQHEUIN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.38, ALogP 2.65, HBA 8, HBD 3, PSA 89.63, QED 0.63
Compound (SMILES): O=Nc1c(O)n(Cc2ccc(Cl)cc2)c2ccccc12
InChIKey: ZYKVVQSFNRWTTL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 286.72, ALogP 4.45, HBA 4, HBD 1, PSA 54.59, QED 0.72
Compound (SMILES): Cc1sc2cc3c(c(C(=O)c4ccccc4)[n+]2c1C)-c1cccc2cccc-3c12.[Br-]
InChIKey: CKVUEBWMWPNVGO-UHFFFAOYSA-M
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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.5, ALogP 6.14, HBA 2, HBD 0, PSA 21.17, QED 0.26
Compound (SMILES): COc1ccc(CCNc2ccc(N3C(=O)CC(C)C3=O)cc2[N+](=O)[O-])cc1OC
InChIKey: FJLJPDSIZUQWKY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 413.43, ALogP 3.17, HBA 7, HBD 1, PSA 111.01, QED 0.4
Compound (SMILES): Oc1[nH]c2c(Cl)cc(Cl)cc2c1N=NC(S)=NCC1CCCO1
InChIKey: VYKPQMDLIBVXSJ-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 373.27, ALogP 4.73, HBA 4, HBD 3, PSA 82.33, QED 0.31
Compound (SMILES): COc1ccc(CC(=O)NC(=S)NNC(=O)COc2c(C)cccc2C)cc1
InChIKey: ZMIPEDAZLLCDPW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.49, ALogP 1.96, HBA 5, HBD 3, PSA 88.69, QED 0.51
Compound (SMILES): CCCN1CCN(C(=O)CCc2nnc(CCC3CCCCC3)o2)CC1
InChIKey: DLSUJDPNWGUEGS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.52, ALogP 3.07, HBA 5, HBD 0, PSA 62.47, QED 0.71
Compound (SMILES): COC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1ccsc1
InChIKey: LJYZJHGTUXHVOU-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.44, ALogP 2.44, HBA 7, HBD 0, PSA 65.07, QED 0.75
Compound (SMILES): CCOc1ccc2oc(-c3ccccc3)c(C(=O)O)c2c1
InChIKey: KVFWYSGPOFMEIA-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 282.3, ALogP 4.2, HBA 3, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): Cc1noc(C)c1-c1cc(Nc2ccc(F)cc2)ncn1
InChIKey: YYZQBYADSVSAPW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.29, ALogP 3.63, HBA 5, HBD 1, PSA 63.84, QED 0.8
Compound (SMILES): COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1ccccc1
InChIKey: QWXRQLNPRSEXKX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.36, ALogP 2.89, HBA 5, HBD 1, PSA 79.98, QED 0.62
Compound (SMILES): Oc1ccc2ccccc2c1CN(Cc1c(O)ccc2ccccc12)C1CCCCC1
InChIKey: WEUJGAHGBPEZIT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 411.55, ALogP 6.74, HBA 3, HBD 2, PSA 43.7, QED 0.38
Compound (SMILES): O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1)Nc1ccc(C(=O)O)cc1
InChIKey: MWJNYBASFRRFBE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 563.66, ALogP 4.15, HBA 8, HBD 2, PSA 134.49, QED 0.29
Compound (SMILES): CC(=O)OCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21
InChIKey: PVRDHKBVCDWVPD-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54686 nM (pChEMBL 4.26200008392334)
Descriptors: MW 328.33, ALogP 0.76, HBA 7, HBD 1, PSA 106.94, QED 0.56
Compound (SMILES): CCc1ccc(C(C)NC(=O)/C(C#N)=C\c2c[nH]nc2-c2ccccc2)cc1
InChIKey: ANKYINLYUDLBKT-MOSHPQCFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.46, ALogP 4.42, HBA 3, HBD 2, PSA 81.57, QED 0.5
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccccc1
InChIKey: AKRNQWJWQFZKEH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.44, ALogP 4.01, HBA 6, HBD 0, PSA 65.1, QED 0.29
Compound (SMILES): COc1cc(NC(=O)C2CC(c3cccc(OC)c3OC)=NO2)cc(OC)c1OC
InChIKey: YGWFWAPUTWVGDK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.43, ALogP 2.86, HBA 8, HBD 1, PSA 96.84, QED 0.71
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: YBTRRBWMZQSUPI-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 407.86, ALogP 5.34, HBA 5, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIKey: LYIXDMRSDTZYCF-NYYWCZLTSA-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 287.75, ALogP 4, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CN=C(S)N=CNOCc1ccc(Cl)cc1Cl
InChIKey: QSIWCXBQJSETIC-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 292.19, ALogP 2.96, HBA 2, HBD 2, PSA 45.98, QED 0.29
Compound (SMILES): CCOc1cc(C(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)ccc1NC(=O)CC
InChIKey: ULLXPBFGTJZUJY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.97, ALogP 5.06, HBA 8, HBD 2, PSA 106.35, QED 0.29
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2cccs2)cc1
InChIKey: UPIVRRBTJDKTRX-JXMROGBWSA-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 258.34, ALogP 4.04, HBA 3, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CC(C)CN=C(S)Nc1ccc(Oc2ccccc2)cc1
InChIKey: CMJMBPUZPUWRII-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.43, ALogP 4.83, HBA 2, HBD 2, PSA 33.62, QED 0.47
Compound (SMILES): Cc1sc2c(c1C)CN(C1CC(C)(C)NC(C)(C)C1)CN2C(=O)c1ccco1
InChIKey: SSBBPQLERABJBC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.58, ALogP 4.69, HBA 5, HBD 1, PSA 48.72, QED 0.79
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)CN1CCCCC1C)OCO2.O=C(O)C(=O)O
InChIKey: GGDCINMYBXBJSB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.37, ALogP 2.43, HBA 5, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): Cn1c(=O)n(C/C=C/c2ccccc2)c(=O)c2c1nc1n2CCCN1c1ccc(F)cc1
InChIKey: ODGXFNPPUQUINE-WEVVVXLNSA-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 431.47, ALogP 3.29, HBA 7, HBD 0, PSA 65.06, QED 0.5
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2c(-c3ccccc3)noc2C)s1
InChIKey: XKLKHTJAYJUSPC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.45, ALogP 4.66, HBA 6, HBD 1, PSA 80.91, QED 0.69
Compound (SMILES): O=C1c2cccnc2C(Nc2ccccc2)N1Cc1ccco1
InChIKey: AUDXJVLXAGZCNX-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  79169 nM (pChEMBL 4.10099983215332)
Descriptors: MW 305.34, ALogP 3.44, HBA 4, HBD 1, PSA 58.37, QED 0.8
Compound (SMILES): CC(Nc1[nH]cnc2ncnc1-2)c1ccccc1
InChIKey: OPBOKLRORBKBAN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 239.28, ALogP 2.48, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4C3[C@]23N=C(c2ccccc2)OC3=O)cc1OC
InChIKey: MOAYBUZKDWDQOI-HECSZSAYSA-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 537.62, ALogP 4.92, HBA 8, HBD 0, PSA 89.79, QED 0.43
Compound (SMILES): Cn1c(N)c(C(=O)CSc2ccc3c(c2)OCCO3)c(=O)n(C)c1=O
InChIKey: UQCBKKNIWGAYKL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 363.4, ALogP 0.41, HBA 9, HBD 1, PSA 105.55, QED 0.62
Compound (SMILES): Cc1cc[n+](-c2[n-]c(=O)sc2C=NNC(=O)c2ccccc2)cc1C
InChIKey: VSCQQXWNOGFHHT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.42, ALogP 1.72, HBA 4, HBD 1, PSA 76.51, QED 0.44
Compound (SMILES): Cc1ccc(C2C3=C(O)CC(C)(C)CC3=Nc3nc(S)nc(O)c32)cc1
InChIKey: NNPNJLVTDNFTKX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.47, ALogP 4.63, HBA 6, HBD 3, PSA 78.6, QED 0.51
Compound (SMILES): Oc1ccc2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
InChIKey: VFZYLYJWCROVLO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.27, ALogP 1.84, HBA 5, HBD 4, PSA 90.15, QED 0.6
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)N3CCC(Cc4ccccc4)CC3)sc2n1
InChIKey: OVIUNZDOOXRHTM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.53, ALogP 3.56, HBA 5, HBD 0, PSA 55.2, QED 0.68
Compound (SMILES): Cc1csc(NC(=O)CSc2ccc(-c3ccccn3)nn2)n1
InChIKey: YSEXDYGEUAAJFI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  10184 nM (pChEMBL 4.992000102996826)
Descriptors: MW 343.44, ALogP 3.03, HBA 7, HBD 1, PSA 80.66, QED 0.72
Compound (SMILES): N#CCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIKey: KPJWVIVLVNTNFO-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 301.33, ALogP 2.43, HBA 6, HBD 1, PSA 84.24, QED 0.94
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccco1
InChIKey: IXPWQMXVCBNFBA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 289.64, ALogP 4.2, HBA 2, HBD 1, PSA 42.24, QED 0.9
Compound (SMILES): COc1ccc(-c2csc(Nc3ccccc3)n2)cc1
InChIKey: AKKBBBALMHJWAE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.37, ALogP 4.56, HBA 4, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1ccc(F)cc1
InChIKey: MSZPPSBUTQLNNA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.37, ALogP 3.74, HBA 3, HBD 3, PSA 70.23, QED 0.67
Compound (SMILES): COc1ccc(N2CCn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)c(OC)c1
InChIKey: NJHWOECBWYKBHS-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 461.52, ALogP 2.7, HBA 9, HBD 0, PSA 83.52, QED 0.42
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)Nc2cccnc2)cc1
InChIKey: CRDWYIKYCUCPDM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.39, ALogP 3.06, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C)o4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: ZRPAIQGBVCHIQE-BZZCMJIQSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 621.73, ALogP 5.25, HBA 7, HBD 0, PSA 94.22, QED 0.25
Compound (SMILES): O=C(c1ccc(Br)o1)N1CCc2ccccc21
InChIKey: UNXJHMCAHLWYIG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.13, ALogP 3.25, HBA 2, HBD 0, PSA 33.45, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: GPAUNLLZYZCXCT-HYARGMPZSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.5, ALogP 3.8, HBA 5, HBD 3, PSA 125.04, QED 0.33
Compound (SMILES): Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(C2CC2)on1
InChIKey: QOZFQHKUCOAALJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 405.29, ALogP 4.97, HBA 5, HBD 1, PSA 72.95, QED 0.65
Compound (SMILES): Cc1ccc(C)n1-c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: LAXJSLCWBAMXMV-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 290.37, ALogP 4.35, HBA 2, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): CCOc1cccc(CNc2ccc(O)cc2)c1OCc1ccccc1Cl
InChIKey: ZPWALEGOWMUUHZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.88, ALogP 5.64, HBA 4, HBD 2, PSA 50.72, QED 0.49
Compound (SMILES): Cc1cc(C)c(Cn2c(C(=O)O)c(C=O)c3ccccc32)c(C)c1
InChIKey: HJQVVGHNUHBZMW-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  20800 nM (pChEMBL 4.682000160217285)
Descriptors: MW 321.38, ALogP 4.13, HBA 3, HBD 1, PSA 59.3, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CN(Cc3ccco3)c3nc4ccccc4nc32)cc1
InChIKey: QRARHIHTCLJIEJ-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 406.47, ALogP 3.7, HBA 6, HBD 0, PSA 79.54, QED 0.51
Compound (SMILES): CCn1cnc2sc(C(=O)Oc3cccc(C)c3)c(C)c2c1=O
InChIKey: UBRFTWYVMMELCZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.39, ALogP 3.31, HBA 6, HBD 0, PSA 61.19, QED 0.55
Compound (SMILES): Brc1ccc2nc(SCCOc3ccccc3)[nH]c2c1
InChIKey: ZQFILRGSOBPZPK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.25, ALogP 4.5, HBA 3, HBD 1, PSA 37.91, QED 0.54
Compound (SMILES): CCOc1ccc(N2C(=O)CC(N(O)c3ccccc3)C2=O)cc1
InChIKey: GOFABEGNOJDTOE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.35, ALogP 2.61, HBA 5, HBD 1, PSA 70.08, QED 0.68
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc(O)c3ccccc3c2O)c1
InChIKey: LLNADSCWQJCUJO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 555.01, ALogP 4.92, HBA 7, HBD 3, PSA 133.24, QED 0.21
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)c1
InChIKey: XUIAATHNEQWORS-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 341.44, ALogP 4.02, HBA 3, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): CCCCn1c(S)nnc1-c1csc(C(C)C)c1
InChIKey: IDSUMIJKLQKIDV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.45, ALogP 4.22, HBA 5, HBD 1, PSA 30.71, QED 0.83
Compound (SMILES): COc1ccc(N2C(S)=NC3N2C(S)=NC3(C)c2ccccc2)cc1
InChIKey: VYVXBEFYZHTMSX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.5, ALogP 3.56, HBA 5, HBD 2, PSA 40.43, QED 0.81
Compound (SMILES): C=CCn1c(SCC(=O)NCC2CCCO2)nc2scc(-c3ccco3)c2c1=O
InChIKey: OHUNXJQPAFTTBW-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 431.54, ALogP 3.29, HBA 8, HBD 1, PSA 86.36, QED 0.33
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)cc2c1
InChIKey: NINOMTDZVCGNAK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 456.51, ALogP 3.78, HBA 9, HBD 1, PSA 102.33, QED 0.36
Compound (SMILES): Cc1ccc(O)c(NC(=O)CCC2CCCCC2)c1
InChIKey: DLMLMHMSHJXIOD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 261.36, ALogP 4, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(F)c3)[nH]n2)c(O)c1
InChIKey: IJZJAZUPUBWDBK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.29, ALogP 3.9, HBA 2, HBD 2, PSA 48.91, QED 0.74
Compound (SMILES): COc1ccc(CC(=O)n2[nH]c(=O)ccc2=O)cc1OC
InChIKey: UFNMGLWUXWVAAK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 290.28, ALogP 0.44, HBA 6, HBD 1, PSA 90.39, QED 0.88
Compound (SMILES): COc1cccc(-n2nnnc2S(C)(=O)=O)c1
InChIKey: XIPRBTBTNIAVMG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 254.27, ALogP 0.07, HBA 7, HBD 0, PSA 86.97, QED 0.77
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2nc3ccccc3s2)s1
InChIKey: CACCCLWPLQFNDX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 300.41, ALogP 3.92, HBA 4, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)nc1
InChIKey: UILWWVQWLUMLAF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.45, ALogP 1.97, HBA 7, HBD 1, PSA 118.29, QED 0.71
Compound (SMILES): O=S(=O)(Nc1ccc2nc(-c3cccc(Cl)c3)oc2c1)c1ccccc1
InChIKey: INBOVRBTILYZND-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.84, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): O=C(NCC1CCCO1)c1cccc(F)c1
InChIKey: LAYIKHUZIUKLPK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 223.25, ALogP 1.73, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCCCn1c(=O)n(Cc2cccc(F)c2)c(=O)c2c1ncn2Cc1ccco1
InChIKey: UBOKIRWYBGDIHT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.42, ALogP 2.99, HBA 7, HBD 0, PSA 74.96, QED 0.48
Compound (SMILES): C=C(C)Cn1c(S)nnc1-c1cccc([N+](=O)[O-])c1
InChIKey: CZNDCWPMEWXZST-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 276.32, ALogP 2.72, HBA 6, HBD 1, PSA 73.85, QED 0.4
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)nn1Cc1ccc(Cl)cc1
InChIKey: SZFDNRMZJMHRQQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.8, ALogP 4.21, HBA 3, HBD 1, PSA 46.92, QED 0.78