lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccccc1Nc1nc2ccccc2n2cnnc12
InChIKey: MYNXSZBFQOPRSJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 289.34, ALogP 3.58, HBA 5, HBD 1, PSA 55.11, QED 0.63
Compound (SMILES): COc1ccc(C(=O)NNC2=NCCCCC2)cc1
InChIKey: IBWZEVPTRIYTJW-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 261.32, ALogP 1.9, HBA 4, HBD 2, PSA 62.72, QED 0.8
Compound (SMILES): Cc1ccc2[nH]c(C(=O)NCCN3CCCC3)cc2c1.Cl
InChIKey: BWRJKFFSFLZLBE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.36, ALogP 2.3, HBA 2, HBD 2, PSA 48.13, QED 0.9
Compound (SMILES): COc1cccc(Nc2ncc3nc(CCc4ccccc4)c(=O)n(C[C@H]4CCCO4)c3n2)c1
InChIKey: JUCNEAUQSMPJAM-OAQYLSRUSA-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 457.53, ALogP 3.9, HBA 8, HBD 1, PSA 91.16, QED 0.43
Compound (SMILES): C=CCn1c(=O)c(C(=O)NCCN(CC)CC)c(O)c2ccccc21.Cl
InChIKey: TXYUERGGHNWJBG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.43, ALogP 1.96, HBA 5, HBD 2, PSA 74.57, QED 0.72
Compound (SMILES): COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCCc3ccccc32)cc1
InChIKey: LOMRVQSGGFQZIV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.6, ALogP 4.94, HBA 6, HBD 0, PSA 60.25, QED 0.36
Compound (SMILES): CC(=O)N1C2CCCCC2S[C@H]2CCCCC21
InChIKey: MYQILPBZFCFJBD-RFPFOJJUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 253.41, ALogP 3.2, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): Cc1ccccc1CCNC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1
InChIKey: WASOBZRDZDOBOR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.53, ALogP 5.59, HBA 2, HBD 1, PSA 34.03, QED 0.45
Compound (SMILES): COc1ccc(CCNC(=O)Cn2ncc3c(C)n(Cc4ccccc4F)c(C)c3c2=O)cc1OC
InChIKey: QMSFDOIUBBFWPG-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 492.55, ALogP 3.38, HBA 7, HBD 1, PSA 87.38, QED 0.39
Compound (SMILES): COC(=O)[C@H]1C2CCC(C(=O)OC)(CC2)[C@H]1C(=O)OC
InChIKey: MDPKZRDUBKFHIH-HVWMPWFPSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 284.31, ALogP 0.93, HBA 6, HBD 0, PSA 78.9, QED 0.57
Compound (SMILES): O=C(C1=C(O)C(=O)N(CC2CCCO2)C1c1cccc(Cl)c1)c1ccco1
InChIKey: DWJSXKMCACRZHE-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.82, ALogP 3.69, HBA 5, HBD 1, PSA 79.98, QED 0.79
Compound (SMILES): CCOC(=O)c1c(CC(C)C)csc1NC(C)=O
InChIKey: OGOQIEBMFLOHAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 93120 nM (pChEMBL 4.031000137329102)
Descriptors: MW 269.37, ALogP 3.08, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CN1CCc2[nH]nc(-c3n[nH]c4c3CN(C)CC4)c2C1
InChIKey: UOZUPRXCVLGPLN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 272.36, ALogP 0.78, HBA 4, HBD 2, PSA 63.84, QED 0.8
Compound (SMILES): CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)CN2CCCCC2=O)CC1
InChIKey: HMAHDTAETTVLEH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.52, ALogP 2.42, HBA 5, HBD 0, PSA 76.15, QED 0.64
Compound (SMILES): COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(F)ccc3C)o2)cc1
InChIKey: QOIFRQKTJWLSCO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.49, ALogP 4.43, HBA 6, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): O=C1COc2ccc(C(=O)COC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2N1
InChIKey: AQRJKMWCJOVAGI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.74, ALogP 2.62, HBA 7, HBD 1, PSA 124.84, QED 0.36
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccc(Br)o3)cc2s1
InChIKey: HBUCVXKBBXGWDJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.2, ALogP 4.21, HBA 4, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): C#CCOC(=O)C[N+](C)(C)CC#Cc1ccccc1.[Cl-]
InChIKey: ZLDHQDKJLYKKSB-UHFFFAOYSA-M
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 256.32, ALogP 1.29, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)CCN2CCCC2=O)CC1
InChIKey: GTZRLHLUDDGXNR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.52, ALogP 2.42, HBA 5, HBD 0, PSA 76.15, QED 0.61
Compound (SMILES): COc1cc(C(=O)Nc2cccc3cccnc23)cc(OC)c1OC
InChIKey: KDVVELTYOWGAFG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.36, ALogP 3.51, HBA 5, HBD 1, PSA 69.68, QED 0.77
Compound (SMILES): CC1(C)C(=O)NCCN1C(=O)CSc1nccc(-c2ccc(Br)cc2)n1
InChIKey: VCZAFQCBKHGVFB-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 435.35, ALogP 2.74, HBA 5, HBD 1, PSA 75.19, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1
InChIKey: APRMCPURFBOJDX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 425.51, ALogP 3.28, HBA 5, HBD 1, PSA 88.6, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)c(C)c1
InChIKey: OLEZBHATMNXRKP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.5, ALogP 3.94, HBA 5, HBD 1, PSA 92.78, QED 0.43
Compound (SMILES): CCC(C)(C(=O)NC1CCCC1)N(Cc1cccs1)C(C)=O
InChIKey: DHEATLGDFQKZLS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 322.47, ALogP 3.32, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): C=CCOC(=O)c1sc(NC(=O)c2ccc(OC)cc2)nc1C
InChIKey: VHUJMINFUKKYKZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.38, ALogP 3.06, HBA 6, HBD 1, PSA 77.52, QED 0.65
Compound (SMILES): COc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: DVIBNPTXYNQBGH-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 291.69, ALogP 3.49, HBA 4, HBD 0, PSA 69.44, QED 0.49
Compound (SMILES): O=C(O)Cn1nc(-c2ccccc2)c2ccccc2c1=O
InChIKey: GYXUGIHFRFKEMD-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 280.28, ALogP 2.15, HBA 4, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccc4c(C)cc(=O)oc4c3)cc2)cc1
InChIKey: BFRZTCFFBOAWDG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.47, ALogP 4.89, HBA 5, HBD 2, PSA 97.64, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)Nc1nc3ccccc3nc1N2
InChIKey: CUMSYMBOSFWKPB-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 279.26, ALogP 3.34, HBA 6, HBD 2, PSA 92.98, QED 0.41
Compound (SMILES): Cn1nc(C(=O)NCc2ccccc2)cc1C(=O)NCc1ccccc1
InChIKey: ZVOCBGUFEIWTRL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 348.41, ALogP 2.28, HBA 4, HBD 2, PSA 76.02, QED 0.72
Compound (SMILES): CCn1c(SCC(=O)N2CCC(C)CC2)nc2c(c1=O)SCC2
InChIKey: ZIICESBGCYGMMJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.51, ALogP 2.26, HBA 6, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): COc1cc(OC)cc(C(=O)Nn2cc(C(=O)Nc3ccc(F)cc3F)c3ccccc3c2=O)c1
InChIKey: LUBRPHWEMQSMIX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 479.44, ALogP 3.93, HBA 6, HBD 2, PSA 98.66, QED 0.44
Compound (SMILES): CCCn1c(N)c(C(c2ccc(OC)cc2)N2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O
InChIKey: LBGOLUASLMBPIM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.56, ALogP 2.45, HBA 7, HBD 2, PSA 96.59, QED 0.58
Compound (SMILES): CC(=O)C1=C(C)N(c2ccccc2)C(=O)C1(NS(=O)(=O)c1ccc(N)cc1)C(F)(F)F
InChIKey: YOZMGSFNBGKJKQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 453.44, ALogP 2.76, HBA 5, HBD 2, PSA 109.57, QED 0.68
Compound (SMILES): COC(=O)c1ccccc1C1c2ccc(O)c(O)c2OC2=C(O)C(=O)C=CC21
InChIKey: KECRNAPFYLVIQS-UHFFFAOYSA-N
Target: Mothers against decapentaplegic homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P84022
Assay: PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Secondary Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 715 (Primary dose response assay preceding this secondary confirmation assay.), 630 (Primary screen preceding this secondary confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.35, ALogP 2.93, HBA 7, HBD 3, PSA 113.29, QED 0.54
Compound (SMILES): COc1ccc(CCc2nnc(CCC(=O)N(C)Cc3ccncc3C)o2)cc1
InChIKey: MZSRHUXNONORES-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 394.48, ALogP 3.16, HBA 6, HBD 0, PSA 81.35, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: BPINKHIQLIKIHI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 356.33, ALogP 1.42, HBA 5, HBD 2, PSA 104.58, QED 0.44
Compound (SMILES): O=C(COc1ccc(Br)cc1)Nc1ccncc1
InChIKey: RTLXCQJPRJXRMR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.15, ALogP 2.86, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: PFBACOPKKGFQDF-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 305.36, ALogP 2.57, HBA 4, HBD 1, PSA 64.63, QED 0.95
Compound (SMILES): COc1ccc2c(c1)c1c(c(=O)n(-c3ccc(C)cc3)c(=O)n1CC(=O)Nc1cc(C)ccc1C)n2C
InChIKey: YOYYLMWFBDXITK-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.57, ALogP 4.22, HBA 7, HBD 1, PSA 87.26, QED 0.39
Compound (SMILES): Oc1cc(Nc2ccncc2)cc2cccnc12
InChIKey: DXMOXXQYYQPGEV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 237.26, ALogP 3.08, HBA 4, HBD 2, PSA 58.04, QED 0.72
Compound (SMILES): CCC1(CC)NC(=O)N(CC(=O)OC(C)C(=O)Nc2ccc(NC(C)=O)cc2)C1=O
InChIKey: MCCZJOYQXCKZGO-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 418.45, ALogP 1.63, HBA 6, HBD 3, PSA 133.91, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)Nc1ccc(C)cc1
InChIKey: QCEYTNJKBZWSGZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.53, ALogP 3.23, HBA 5, HBD 2, PSA 87.74, QED 0.72
Compound (SMILES): COCCN(C(=O)c1ccco1)c1nnc(-c2ccc(OC)cc2)s1
InChIKey: OZOFRALOKRJRLY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.41, ALogP 3.1, HBA 7, HBD 0, PSA 77.69, QED 0.65
Compound (SMILES): O=c1c2ccccc2ncn1-c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: UELDGMNFOJHPDW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.24, ALogP 3.31, HBA 5, HBD 0, PSA 78.03, QED 0.53
Compound (SMILES): COc1ccc(C(NC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])c2ccccc2)cc1
InChIKey: SSKPVHDAFRKUQR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.86, ALogP 4.54, HBA 5, HBD 1, PSA 90.7, QED 0.42
Compound (SMILES): O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: CCWWSRWKHKJKAR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.55, ALogP 2.29, HBA 5, HBD 2, PSA 83.44, QED 0.56
Compound (SMILES): O=C(c1cn(CCOc2ccccc2F)c2ccccc12)C1CCCCC1
InChIKey: HEFWMFCOZSMDPU-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 365.45, ALogP 5.62, HBA 3, HBD 0, PSA 31.23, QED 0.53
Compound (SMILES): COC(=O)c1ccc(-n2cnc3ccccc32)nc1
InChIKey: QMOFUOMYIMGNIC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.26, ALogP 2.21, HBA 5, HBD 0, PSA 57.01, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)no1
InChIKey: NJBVWRNEJGJEHC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.42, ALogP 3.45, HBA 8, HBD 2, PSA 92.94, QED 0.65
Compound (SMILES): C[C@@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1ccccc1
InChIKey: PILKLAZOIMQYSK-QUCCMNQESA-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 543.67, ALogP 4.04, HBA 7, HBD 4, PSA 151.51, QED 0.25
Compound (SMILES): COc1ccc(OC)c(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c1
InChIKey: SMXYPJQHZWFHJO-RMKNXTFCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.54, ALogP 3.73, HBA 4, HBD 1, PSA 36.97, QED 0.75
Compound (SMILES): CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCc2ccccc2C1
InChIKey: HPEPOTHFPMQGLO-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 432.52, ALogP 3.92, HBA 5, HBD 0, PSA 62.99, QED 0.57
Compound (SMILES): Cc1ccc(-c2csc(NC(=S)NC(=O)c3cccs3)n2)cc1
InChIKey: OHWRPSXEEPQSFP-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 359.5, ALogP 4.31, HBA 5, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): Fc1ccc(NC(S)=Nc2ccccc2N2CCOCC2)cc1Cl
InChIKey: XHEHLRSRFVJOIA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.86, ALogP 4.35, HBA 3, HBD 2, PSA 36.86, QED 0.48
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: AXLKBOLVTDFBQM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 299.28, ALogP 2.45, HBA 5, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1Cl
InChIKey: WUFWCBQCHDRQOT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 289.72, ALogP 3.63, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccc(Br)cc1
InChIKey: FMHNAIRTUPAJEY-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  15620 nM (pChEMBL 4.806000232696533)
Descriptors: MW 355.24, ALogP 4.28, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(SCC(=O)Nc3ccc(F)cc3F)nc(C3CCCC3)nc2n(C)c1=O
InChIKey: YKAYCKJUBUEPKB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.49, ALogP 2.69, HBA 8, HBD 1, PSA 98.88, QED 0.46
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)N(C)c3ccccc3)sc2c1
InChIKey: MEVCSYZKIYIOJX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 463.58, ALogP 5.31, HBA 6, HBD 1, PSA 71.53, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1C(=O)N1CCOCC1
InChIKey: RQKVDLBRSRRGJL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 412.41, ALogP 2.25, HBA 5, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)[C@@]1(OC(C)=O)C(C)=O
InChIKey: UDKABVSQKJNZBH-BPHUBIRQSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.53, ALogP 4.74, HBA 4, HBD 0, PSA 60.44, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NCc3ccco3)c(=O)c3ccccc32)cc1OC
InChIKey: CKBAZTPDUUUXFK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.49, ALogP 1.73, HBA 9, HBD 2, PSA 133.8, QED 0.36
Compound (SMILES): O=C(Nc1sccc1C(=O)NCc1ccco1)c1cccnc1
InChIKey: CNSREVMDVXATDU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.37, ALogP 2.92, HBA 5, HBD 2, PSA 84.23, QED 0.75
Compound (SMILES): O=C(c1cc(Cl)c(=O)n(Cc2ccccc2)c1)N1CCOCC1
InChIKey: KFLKTJHKHXZHSZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.79, ALogP 2.02, HBA 4, HBD 0, PSA 51.54, QED 0.86
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)NC1CCS(=O)(=O)C1
InChIKey: DWXTTXZZNCSJMQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.98, ALogP 2.98, HBA 7, HBD 1, PSA 93.95, QED 0.57
Compound (SMILES): CN1CCN(CCCNC(=O)Cn2ncc3c4ccccc4n(C)c3c2=O)CC1
InChIKey: POYVOLQKHKGCHN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.5, ALogP 0.64, HBA 7, HBD 1, PSA 75.4, QED 0.62
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)c1
InChIKey: BHXSPIRUTQOZFI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.47, ALogP 2.46, HBA 5, HBD 2, PSA 100.73, QED 0.79
Compound (SMILES): CCOc1ccccc1CNC(=O)CSc1nnc(-c2ccccc2Cl)[nH]1
InChIKey: HKFGRDVSKPSURS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.91, ALogP 3.93, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): O=C/C(=C\Nc1ccccn1)c1nc2ccccc2o1
InChIKey: GFXCWBFSVKWYQV-PKNBQFBNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 265.27, ALogP 2.87, HBA 5, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): Sc1nc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: BZLULSOSPSQTAL-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.12, ALogP 3.07, HBA 3, HBD 2, PSA 41.57, QED 0.76
Compound (SMILES): CCn1c(=O)c(C(=O)NCc2ccc(F)cc2)c(O)c2ccccc21
InChIKey: CEBWFNGPYDQFSF-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 340.35, ALogP 2.8, HBA 4, HBD 2, PSA 71.33, QED 0.77
Compound (SMILES): Cc1ccc(C)c(Cn2c(=O)n(Cc3ccccc3)c(=O)c3c(C)c(C)sc32)c1
InChIKey: LCXQISDNZGHCPU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 404.54, ALogP 4.55, HBA 5, HBD 0, PSA 44, QED 0.5
Compound (SMILES): CC(C)CC(O)(CC(C)C)C(=O)NNc1ccccc1
InChIKey: HZMVSUGUIROKST-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 278.4, ALogP 2.95, HBA 3, HBD 3, PSA 61.36, QED 0.67
Compound (SMILES): Cc1nc(C)c(CCNC(=O)c2ccccc2)s1
InChIKey: UFBIOHQWGXKLTM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.36, ALogP 2.73, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CCOc1ccccc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc21
InChIKey: CBIXTVLXINXPEX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 481.53, ALogP 3.25, HBA 6, HBD 2, PSA 114.04, QED 0.51
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)NCc2ccc3c(c2)CCN3C(=O)CC)cc1
InChIKey: ZJGMWLPUIMHOTK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 409.49, ALogP 3.41, HBA 4, HBD 2, PSA 87.74, QED 0.69
Compound (SMILES): C=C(CO)C1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1
InChIKey: ZHDJHNSKUYZDCF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.41, ALogP 3.22, HBA 7, HBD 1, PSA 87.36, QED 0.66
Compound (SMILES): Cc1cccc(Nc2ncnc3c2cnn3C)c1
InChIKey: MLUHWTUFJZKUST-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 239.28, ALogP 2.42, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): O=S(=O)(c1cccc(-c2cn3ccccc3n2)c1)N1CCCC1
InChIKey: HTWPPXLTCSLWKC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.41, ALogP 2.79, HBA 4, HBD 0, PSA 54.68, QED 0.74
Compound (SMILES): Cc1cc2cc3c(N)[nH]nc3nc2cc1C
InChIKey: XSYYLQJMAAYYFC-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 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 212.26, ALogP 2.31, HBA 3, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): CCc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1.Cl
InChIKey: QFDAUVVIFYUWPQ-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 562.76, ALogP 5.2, HBA 6, HBD 0, PSA 73.82, QED 0.28
Compound (SMILES): COC(=O)c1ccc(CN(Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2cc(C(=O)Nc3cccc(C)c3)ccc2F)cc1
InChIKey: BZPJAPGKMGRRJE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 606.67, ALogP 5.58, HBA 7, HBD 1, PSA 111.24, QED 0.22
Compound (SMILES): O=c1oc2ccccc2cc1-c1nnc(NCc2ccco2)s1
InChIKey: SIKKEOGGTOBKQT-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 325.35, ALogP 3.52, HBA 7, HBD 1, PSA 81.16, QED 0.58
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nnc(CCNC(=O)OC(C)(C)C)o1
InChIKey: RJFRWLLXCVUCGI-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 406.51, ALogP 3.48, HBA 7, HBD 2, PSA 106.35, QED 0.68
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CCS(=O)(=O)c1cccc2nonc12
InChIKey: OTJPNTAJSXIHAI-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 371.42, ALogP 2.36, HBA 6, HBD 0, PSA 93.37, QED 0.7
Compound (SMILES): CCN1CCN(C(=O)C2(NC(=O)Nc3ccccc3Cl)CCCCC2)CC1
InChIKey: JQWLXGDWDALJFN-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 392.93, ALogP 3.33, HBA 3, HBD 2, PSA 64.68, QED 0.83
Compound (SMILES): CCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(OC)cc1
InChIKey: DMHBDVYYGXBBEL-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 = 16087 nM (pChEMBL 4.789999961853027)
Descriptors: MW 437.54, ALogP 2.87, HBA 7, HBD 0, PSA 74.3, QED 0.48
Compound (SMILES): COc1cccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)c1
InChIKey: BUSURZJHWCEUFX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.46, ALogP 2.43, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): O=C(Cn1c(=O)n(CC2CCCO2)c(=O)c2ccccc21)N1CCN(c2ccccc2)CC1
InChIKey: QAWOKCYZCBKKBP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.52, ALogP 1.69, HBA 7, HBD 0, PSA 76.78, QED 0.59