lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCNC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: VAQPCGRBAOARIN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 265.31, ALogP 2.83, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): COC(=O)c1c(C)c2c(C)cc3ccccn3c-2c1C(=O)OC
InChIKey: SQDDRYSFAXVCTQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.34, ALogP 3.23, HBA 5, HBD 0, PSA 57.01, QED 0.68
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCCCCn3c(=S)[nH]c4ccc(N5CCOCC5)cc4c3=O)CC2)c1
InChIKey: YRUFCRMSWYXDDA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 549.74, ALogP 4.42, HBA 7, HBD 1, PSA 73.81, QED 0.33
Compound (SMILES): Cc1cccc(-c2noc(CN(C(=O)c3c(-c4ccccc4Cl)noc3C)C(C)C)n2)c1
InChIKey: TVQJCNVRHJCBHJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.93, ALogP 5.71, HBA 6, HBD 0, PSA 85.26, QED 0.37
Compound (SMILES): COc1cc(NC(=O)c2cc(C)nc3ccccc23)cc(OC)c1
InChIKey: YGJSMFPZNRTHKI-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 25654 nM (pChEMBL 4.590000152587891)
Descriptors: MW 322.36, ALogP 3.81, HBA 4, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): CC(C)(C)C(=O)/C(=C/c1ccc(Cl)cc1)n1cncn1
InChIKey: LACMLEGEQFCFAZ-JYRVWZFOSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.77, ALogP 3.54, HBA 4, HBD 0, PSA 47.78, QED 0.81
Compound (SMILES): O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1c(F)cccc1F
InChIKey: ABEPSMMNLLNCIJ-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 465.46, ALogP 3.63, HBA 9, HBD 1, PSA 111.39, QED 0.32
Compound (SMILES): CC(C)(C)NCC(=O)c1c[nH]c2ccccc12
InChIKey: USQHTJSTTGAPHW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 230.31, ALogP 2.74, HBA 2, HBD 2, PSA 44.89, QED 0.8
Compound (SMILES): COc1ccccc1Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1
InChIKey: UROYMMCAGIAILL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.4, ALogP 3.89, HBA 6, HBD 2, PSA 72.48, QED 0.74
Compound (SMILES): O=C(c1ccc(F)cc1)n1nc(-c2ccccc2)nc1NCc1ccco1
InChIKey: KZICUURSFDZVPK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.36, ALogP 3.98, HBA 6, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): COC(=O)c1c(NC(=O)Cc2cccs2)sc(C)c1C
InChIKey: BQUWADWFOWEFFF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.41, ALogP 3.39, HBA 5, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(Sc3nnnn3-c3ccccc3)c([N+](=O)[O-])c2)CC1
InChIKey: VTIJYEKFRSMPND-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 461.53, ALogP 1.66, HBA 10, HBD 0, PSA 127.36, QED 0.4
Compound (SMILES): COc1ccc(N(C=O)C(=S)SC)cc1
InChIKey: QSDOJOLUFJQAQR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 241.34, ALogP 2.31, HBA 4, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1
InChIKey: DBEDSIZKWMXGQI-JPTOOQBJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.61, ALogP 5, HBA 7, HBD 1, PSA 81.76, QED 0.28
Compound (SMILES): CCCCn1c(/C=C/c2ccco2)nc2ccccc21
InChIKey: RDGQGMCEYQMXJG-ZHACJKMWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.34, ALogP 4.6, HBA 3, HBD 0, PSA 30.96, QED 0.68
Compound (SMILES): Cc1sc2nc(COC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)nc(O)c2c1C
InChIKey: DRYIHVYWNKEEMT-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 428.47, ALogP 3.88, HBA 9, HBD 1, PSA 118.69, QED 0.37
Compound (SMILES): CCCc1nc(SCC(=O)N2CCCC2)c2ccccc2n1
InChIKey: JNFHBRYMDHBLQB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.44, ALogP 3.3, HBA 4, HBD 0, PSA 46.09, QED 0.63
Compound (SMILES): CCCOc1ccc(N2CC(C(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1
InChIKey: JCTZWJWHXUZEQI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.3, ALogP 4.77, HBA 3, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): O=C(NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1ccc(F)cc1
InChIKey: NOELLPOYINIMGP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.38, ALogP 3.15, HBA 3, HBD 3, PSA 87.3, QED 0.61
Compound (SMILES): c1ccc(CC(Nc2ccccn2)c2ccccc2)cc1
InChIKey: AZHQDGPVBWDKPW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.37, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): NC(=O)C1CCN(C(=O)CCSc2ccccc2)CC1
InChIKey: CRIZKKALFPATJF-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 292.4, ALogP 1.89, HBA 3, HBD 1, PSA 63.4, QED 0.84
Compound (SMILES): COc1ccc(N)cc1.Cl
InChIKey: VQYJLACQFYZHCO-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 123.15, ALogP 1.28, HBA 2, HBD 1, PSA 35.25, QED 0.57
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc2c(C)cc(=O)oc2c1
InChIKey: DCTRURMZCPIWII-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.29, ALogP 3.28, HBA 5, HBD 1, PSA 89.88, QED 0.74
Compound (SMILES): O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1
InChIKey: HZPLMBGELTZYDE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 562.83, ALogP 3.95, HBA 7, HBD 1, PSA 106.84, QED 0.34
Compound (SMILES): CCCCCc1ccc(C(=O)CCCC)c(S)n1
InChIKey: NXHXERIVVTUBED-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 265.42, ALogP 4.48, HBA 3, HBD 1, PSA 29.96, QED 0.43
Compound (SMILES): Cc1cc(N2CCC(C)CC2)n2ncc(-c3ccccc3)c2n1
InChIKey: XGPLRSIDIREMQJ-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 306.41, ALogP 3.94, HBA 4, HBD 0, PSA 33.43, QED 0.72
Compound (SMILES): COc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)cc1
InChIKey: DZQLGGPBOAWSRD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.43, ALogP 2.86, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): CCn1c(C)nc2cc(-c3nc4n(n3)Cc3ccccc3-4)ccc21
InChIKey: LKXRGCHIXZTUBX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.38, ALogP 3.65, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): Cc1ccc(-n2ncc(-c3nnc(SCC(=O)NC4CCCC4)o3)c2N)cc1C
InChIKey: QLAGVUHXLMHSTI-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 412.52, ALogP 3.27, HBA 8, HBD 2, PSA 111.86, QED 0.6
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)n2ncc3c(C)cccc32)cc1
InChIKey: WSCIGBSNHKVWNX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.38, ALogP 3.53, HBA 5, HBD 1, PSA 73.22, QED 0.74
Compound (SMILES): COc1cccc(-n2c(N)c(-c3nc4ccccc4[nH]3)sc2=S)c1
InChIKey: JLPABOFKPSYVDB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.46, ALogP 4.4, HBA 6, HBD 2, PSA 68.86, QED 0.54
Compound (SMILES): COc1cccc(OCC(=O)O/N=C(\N)c2ccc(OC)c(OC)c2)c1
InChIKey: PWEWOVJGQDSVIA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.37, ALogP 1.95, HBA 7, HBD 1, PSA 101.6, QED 0.33
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1
InChIKey: TWWNVVTVGSVCMC-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.53, ALogP 1.79, HBA 4, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(S)n2C2CCCC2)cc1
InChIKey: ICBSLLZHARYRNM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 301.46, ALogP 4.65, HBA 4, HBD 1, PSA 30.71, QED 0.82
Compound (SMILES): CCCCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: NHZZALCSHWXWAT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.41, ALogP 1.81, HBA 9, HBD 0, PSA 97.35, QED 0.6
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)cnn2C)cc1
InChIKey: MBTJEFJSHOVZID-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 394.88, ALogP 3.16, HBA 6, HBD 2, PSA 85.25, QED 0.44
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O
InChIKey: FXPRKZKEPVACAU-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 580.15, ALogP 5.72, HBA 5, HBD 1, PSA 86.79, QED 0.35
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2cccs2)n1
InChIKey: RAEBUDFWDUCFPH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 495.63, ALogP 3.54, HBA 9, HBD 1, PSA 105.9, QED 0.4
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(-c3cc(C)on3)o2)n1
InChIKey: BWNNVRAIDOENJV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.39, ALogP 2.53, HBA 9, HBD 1, PSA 106.94, QED 0.71
Compound (SMILES): CCCCOC(=O)Nc1ccc(C(=O)OC)cc1
InChIKey: JBRQTDMOXUBFID-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 251.28, ALogP 2.82, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): CN(C)CCCNc1cc(C(C)(C)C)nc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: DRIZMJQNTPKFOD-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 385.94, ALogP 4.71, HBA 5, HBD 1, PSA 45.46, QED 0.62
Compound (SMILES): CN(C)c1ccc(-c2cncnc2N(C)Cc2ccco2)cc1
InChIKey: FHJRWKYRXYSYAG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.39, ALogP 3.44, HBA 5, HBD 0, PSA 45.4, QED 0.72
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1
InChIKey: JAMKKHBARFOEDV-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 = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 366.4, ALogP 1, HBA 6, HBD 1, PSA 105.92, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)c2scc(S(=O)(=O)C(C)C)c2N)cc1
InChIKey: YXNURDHFKYKAOB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 354.45, ALogP 2.77, HBA 6, HBD 2, PSA 98.49, QED 0.86
Compound (SMILES): CC1(C)Cc2ccccc2C(CSc2ccccc2C(=O)O)=N1
InChIKey: FHOXRVCLHWCBCV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.43, ALogP 4.3, HBA 3, HBD 1, PSA 49.66, QED 0.85
Compound (SMILES): c1ccc(-c2cn(CC3CCCCC3)nn2)cc1
InChIKey: ZRGGLLSGBKISME-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 241.34, ALogP 3.53, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): Brc1ccc(OCCCOc2cccc3cccnc23)cc1
InChIKey: ZXGHSDYGQIHVLX-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 358.24, ALogP 4.85, HBA 3, HBD 0, PSA 31.35, QED 0.59
Compound (SMILES): O=c1sc(N2CCN(c3ccccc3F)CC2)nc2ccsc12
InChIKey: GVUCYWVVMBUGNJ-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 347.44, ALogP 3.18, HBA 6, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1
InChIKey: HCBJXCRXCOETAW-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 298.3, ALogP 2.24, HBA 5, HBD 1, PSA 73.47, QED 0.8
Compound (SMILES): CC(NC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCO2
InChIKey: RZQXVUROVVGXRJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 342.44, ALogP 3.74, HBA 3, HBD 2, PSA 59.59, QED 0.88
Compound (SMILES): C=C(C)CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@]3(O)[C@@H]1C5
InChIKey: ZFMVWAWSKLAVOE-JTMVAAEOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.51, ALogP 3.74, HBA 4, HBD 3, PSA 68.72, QED 0.56
Compound (SMILES): COC(=O)N1C(=O)[C@@](c2ccccc2)(C2CCCC2)N1C(=O)OC
InChIKey: ZRHWCAFAIHTQKD-QGZVFWFLSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 14930 nM (pChEMBL 4.829999923706055)
Descriptors: MW 332.36, ALogP 2.66, HBA 5, HBD 0, PSA 76.15, QED 0.83
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1ccc2c(c1)OCO2
InChIKey: WWCXLIITVQDKOT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.37, ALogP 1.21, HBA 6, HBD 1, PSA 97.83, QED 0.87
Compound (SMILES): Cc1cc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc12
InChIKey: UYUHWMGYSAJUNW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.52, ALogP 4.07, HBA 6, HBD 1, PSA 68.92, QED 0.5
Compound (SMILES): CN(C)CCCNS(=O)(=O)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1
InChIKey: FFZANWWIWPKASH-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 505.6, ALogP 1.88, HBA 9, HBD 1, PSA 117.49, QED 0.29
Compound (SMILES): CC(C)(C)Cc1nnc(NC(=O)CSc2ccccc2)s1
InChIKey: YESKFWAINJGIKF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 321.47, ALogP 3.86, HBA 5, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): COc1cccc(N/C(C)=C/C(=O)c2ccc(Br)cc2)c1
InChIKey: SAKOOGDRAPEBHS-ZRDIBKRKSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.22, ALogP 4.66, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): COc1cccc(CN2C(=O)c3cccc(N)c3C2=O)c1
InChIKey: OOMXPVHDUGIAIP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 282.3, ALogP 2.07, HBA 4, HBD 1, PSA 72.63, QED 0.69
Compound (SMILES): O=C1CC(N2CCSCC2)C(=O)N1c1cccc(Cl)c1
InChIKey: HIJALBKNCANTCV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.81, ALogP 2.02, HBA 4, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): O=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: VVANYOLQKNPMHW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.83, ALogP 2.64, HBA 4, HBD 2, PSA 106.85, QED 0.68
Compound (SMILES): CCOc1ccc(NC(=O)N2CCOc3ccccc32)cc1
InChIKey: PETSCWKCQHWVRG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.34, ALogP 3.52, HBA 3, HBD 1, PSA 50.8, QED 0.94
Compound (SMILES): O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccc(F)cc1
InChIKey: AUSQUBXWIVSYBE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.5, ALogP 2.04, HBA 5, HBD 2, PSA 108.72, QED 0.48
Compound (SMILES): CS(=O)(=O)N1CCC2(CCCN(Cc3ccccc3)C2)CC1
InChIKey: FIQMJLQDFJKZDQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 322.47, ALogP 2.32, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CCOc1cccc(CC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(Cl)cc2)c1OCC
InChIKey: KRCFVFYFDHYACW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 489.02, ALogP 6.34, HBA 3, HBD 1, PSA 54.56, QED 0.33
Compound (SMILES): COc1ccccc1C1NC(=O)NC(C)=C1C(=O)Nc1cccc(C)c1C
InChIKey: WAJFHTRGGWGDTM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.43, ALogP 3.58, HBA 3, HBD 3, PSA 79.46, QED 0.77
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)C3CC3)o2)cc1
InChIKey: DCPDGWAKMIYIDV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 259.26, ALogP 2.09, HBA 5, HBD 1, PSA 77.25, QED 0.91
Compound (SMILES): CCn1c(=O)c(C(=O)CN2CCCc3ccccc32)c(N)n(Cc2ccccc2)c1=O
InChIKey: PLEATLSRAFNLAS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.5, ALogP 2.3, HBA 7, HBD 1, PSA 90.33, QED 0.62
Compound (SMILES): Cc1ccc(Oc2cc(N3CCOCC3)nc(-c3ccccc3)n2)cc1
InChIKey: HVRYCWAARFUFCN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.42, ALogP 4.08, HBA 5, HBD 0, PSA 47.48, QED 0.71
Compound (SMILES): CCOC(=O)c1c(NC(=O)COc2ncnc3ccccc23)sc(C(C)=O)c1C
InChIKey: ZTPWNSMHBFBEPG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.46, ALogP 3.4, HBA 8, HBD 1, PSA 107.48, QED 0.47
Compound (SMILES): CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@@H](C)COC(=O)C/C=C\[C@@H]1C
InChIKey: KBHPPKYRDDJVFM-MMGMCNPUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 426.51, ALogP 2.46, HBA 8, HBD 0, PSA 97.36, QED 0.38
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
InChIKey: SKZAWRIUHFVCCE-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 497.54, ALogP 3.97, HBA 5, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): CCOc1ccc(C(C)=O)cc1N1C(=O)C2C3C=CC(C3=C(C)C)C2C1=O
InChIKey: QUGHVESQNBDHPS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.43, ALogP 3.55, HBA 4, HBD 0, PSA 63.68, QED 0.47
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc(C)c1C
InChIKey: SRWMAVJSFMTRFS-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 456.61, ALogP 3.64, HBA 7, HBD 1, PSA 92.78, QED 0.67
Compound (SMILES): CCCN1C(=O)/C(=C\C=C2/Sc3ccccc3N2CC)SC1=S
InChIKey: VPUDRZQAVOXYAL-BMJMZVRVSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 362.55, ALogP 4.61, HBA 5, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CC(C)Sc1nc2cc(Br)ccc2[nH]1
InChIKey: ZPRSDAXDIJBDPU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.18, ALogP 3.83, HBA 2, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(OC(=O)N2CCOCC2)cc1
InChIKey: VFRCKVKSFAWEDR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.43, ALogP 2.84, HBA 8, HBD 1, PSA 128.02, QED 0.6
Compound (SMILES): N#CSCSC#N
InChIKey: JWZXKXIUSSIAMR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 130.2, ALogP 1.37, HBA 4, HBD 0, PSA 47.58, QED 0.32
Compound (SMILES): O=C(O)CC1=C(O)C(=O)N(c2ccccc2)C1c1ccc(Br)cc1
InChIKey: IKQFQTHASNTFMG-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 = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.22, ALogP 3.82, HBA 3, HBD 2, PSA 77.84, QED 0.83
Compound (SMILES): Fc1ccc(C2=CC(c3ccco3)n3ncnc3N2)cc1
InChIKey: FPAGEFXZNKKSTL-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 12820 nM (pChEMBL 4.889999866485596)
Descriptors: MW 282.28, ALogP 3.07, HBA 5, HBD 1, PSA 55.88, QED 0.78
Compound (SMILES): COc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1OC
InChIKey: XXLAUKXTMHHSHI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 276.29, ALogP 2.32, HBA 6, HBD 1, PSA 73.58, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2c(NCc3cccs3)sc3c2CCCC3)c(OC)c1
InChIKey: YWNLTXIYNLCPBD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 428.58, ALogP 5.57, HBA 6, HBD 2, PSA 59.59, QED 0.52
Compound (SMILES): COc1cccc2cc3c(=O)oc4ccccc4c3nc12
InChIKey: LAFJJDHHMSFMOJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.28, ALogP 3.5, HBA 4, HBD 0, PSA 52.33, QED 0.3
Compound (SMILES): C#CCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2C)C1=O
InChIKey: SRUZBKBXJVXZOP-VBKFSLOCSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 342.42, ALogP 2.5, HBA 5, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): CCCCc1nc(NCCNC(=O)c2ccco2)c(C#N)c2c1CSC(C)(C)C2
InChIKey: QDUBBQJWXKRPQM-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.56, ALogP 4.3, HBA 6, HBD 2, PSA 90.95, QED 0.63
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccccn2)cc1
InChIKey: ZBAGMJIUQMLNQC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.47, ALogP 2, HBA 7, HBD 1, PSA 92.2, QED 0.68
Compound (SMILES): O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(OCc3ccccc3)c2)N1CCCO
InChIKey: SOASHBZWUBXFGG-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 455.51, ALogP 4.29, HBA 5, HBD 3, PSA 98.68, QED 0.37
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)c1cc2c(s1)-c1ccccc1SC2
InChIKey: IKUAEZQPXIRTJY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.37, ALogP 6.34, HBA 3, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): CC1CCN(C(=O)Cn2c(SCC(=O)Nc3nccs3)nc3ccccc32)CC1
InChIKey: ZJIZHLNIWXBBGP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.57, ALogP 3.48, HBA 7, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): O=C(O)Cn1c(=O)cnc2ccccc21
InChIKey: YFIBGUQZEPGFHW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 204.19, ALogP 0.48, HBA 4, HBD 1, PSA 72.19, QED 0.77
Compound (SMILES): C=CCn1c(SCC(O)Cn2c3ccccc3c3ccccc32)nnc1-c1ccco1
InChIKey: WRIXKIOESWXNQA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.53, ALogP 4.99, HBA 7, HBD 1, PSA 69.01, QED 0.28
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc21
InChIKey: CRPIKWZKAMUTDV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.46, ALogP 2.81, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): Cn1cc(-c2nc3cncnc3n(-c3ccccc3)c2=O)c2ccccc21
InChIKey: JOCJGCWDGDIUSL-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 353.39, ALogP 3.33, HBA 6, HBD 0, PSA 65.6, QED 0.49