lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC/N=C1\SC(CC(=O)NCCc2ccc(OC)cc2)C(=O)N1CC
InChIKey: UEWYGXMAFNLZEC-HNENSFHCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.48, ALogP 2.08, HBA 5, HBD 1, PSA 71, QED 0.77
Compound (SMILES): COCCn1/c(=N/C(=O)CSC(C)=O)sc2cc(OC)ccc21
InChIKey: BBSFZMDBGDKYHQ-NXVVXOECSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.45, ALogP 2.06, HBA 7, HBD 0, PSA 69.89, QED 0.79
Compound (SMILES): CCc1nnc(S)n1/N=C/c1ccc(NC(C)=O)cc1
InChIKey: JCPCWIWLFIQCNI-RIYZIHGNSA-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 289.36, ALogP 1.97, HBA 6, HBD 2, PSA 72.17, QED 0.67
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIKey: KDVULXDLSRONME-LZYBPNLTSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.36, ALogP 1.84, HBA 9, HBD 2, PSA 174.27, QED 0.39
Compound (SMILES): Cc1cc(N/N=C/c2ccccc2O)c2ccccc2n1
InChIKey: SEPMVHIOIBJXRJ-WOJGMQOQSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 11610 nM (pChEMBL 4.929999828338623)
Descriptors: MW 277.33, ALogP 3.69, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2COc2ccccc2)cc1OC
InChIKey: RLLMGDJLYIBNKB-YBFXNURJSA-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 370.43, ALogP 3.05, HBA 8, HBD 1, PSA 70.76, QED 0.51
Compound (SMILES): COc1ccc2cc(C(=O)NCc3ccco3)/c(=N/c3ccc(C(=O)O)cc3)oc2c1
InChIKey: SWKMLAVOUUFJOP-LVWGJNHUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.41, ALogP 3.9, HBA 6, HBD 2, PSA 114.27, QED 0.49
Compound (SMILES): Oc1ccc(Br)cc1/C=N/n1c(S)nnc1C1CCCCC1
InChIKey: MIZWXMCMOPAWGQ-RQZCQDPDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 381.3, ALogP 3.96, HBA 6, HBD 2, PSA 63.3, QED 0.62
Compound (SMILES): Sc1nnc(-c2cccnc2)n1/N=C/C=C/c1ccccc1
InChIKey: RARNRBLSPYYIFW-VZGYRVSQSA-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 307.38, ALogP 3.18, HBA 6, HBD 1, PSA 55.96, QED 0.59
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: CLJNOVYGQFYBJS-UFFVCSGVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.36, ALogP 3, HBA 6, HBD 0, PSA 106.02, QED 0.27
Compound (SMILES): Cc1ccc(/C=N/N=C/c2ccc(C)s2)s1
InChIKey: QXERRTVWENUEGZ-FNCQTZNRSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 248.38, ALogP 3.88, HBA 4, HBD 0, PSA 24.72, QED 0.58
Compound (SMILES): CCOC(=O)C(/C=N/Nc1cccc(Cl)c1)=C(\O)OCC
InChIKey: VFMBLCFCXAMEJE-CVDMTFFYSA-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 312.75, ALogP 3.11, HBA 6, HBD 2, PSA 80.15, QED 0.27
Compound (SMILES): CN(C)/C=N/c1nc2nccc(-c3ccccc3)n2n1
InChIKey: MFQZVJWSSIIUBM-MHWRWJLKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.31, ALogP 2.01, HBA 5, HBD 0, PSA 58.68, QED 0.54
Compound (SMILES): CCO/N=C(/C)c1c(O)c(C)c(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: JELBDDXUKFNALO-KQWNVCNZSA-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 362.43, ALogP 4.28, HBA 5, HBD 1, PSA 63.82, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc1
InChIKey: ZTUAAIMNWKKUQR-LQKURTRISA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 477.95, ALogP 5.31, HBA 5, HBD 2, PSA 96.86, QED 0.22
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN2CCCCCCC2)c(C)c1C
InChIKey: WWHURJRPNJRZPO-DEDYPNTBSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.46, ALogP 3.03, HBA 4, HBD 1, PSA 53.93, QED 0.67
Compound (SMILES): COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(OC)c1O
InChIKey: HSZKTDQSQSWPCV-IFRROFPPSA-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 341.29, ALogP 3.27, HBA 6, HBD 2, PSA 75.97, QED 0.64
Compound (SMILES): COc1cc(/C=N/c2oc(-c3ccccc3)cc2C#N)ccc1O
InChIKey: SPMGIQQWRRFVNY-CIAFOILYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.33, ALogP 4.28, HBA 5, HBD 1, PSA 78.75, QED 0.73
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)c(C)o1
InChIKey: TYZRTJXBECCNSV-LPYMAVHISA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 348.4, ALogP 4.24, HBA 4, HBD 1, PSA 63.83, QED 0.54
Compound (SMILES): O/N=C/c1ccc(OCc2ccccc2)c(Br)c1
InChIKey: SZVLOIZHANQTKJ-CXUHLZMHSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 306.16, ALogP 3.84, HBA 3, HBD 1, PSA 41.82, QED 0.53
Compound (SMILES): CC(C)CC(/N=C/C1=C(O)OC(C)(C)OC1=O)C(=O)O
InChIKey: HZGRWKMIDXQSEY-MKMNVTDBSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 285.3, ALogP 1.64, HBA 6, HBD 2, PSA 105.42, QED 0.59
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: SCOTVJNEFSXBSH-CAOOACKPSA-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 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 311.3, ALogP 1.7, HBA 7, HBD 3, PSA 107.94, QED 0.49
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)C(C)C)sc2c(C)cc(C)cc21
InChIKey: NXTLMHGHDQWMFK-MSUUIHNZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 320.41, ALogP 2.58, HBA 5, HBD 0, PSA 60.66, QED 0.82
Compound (SMILES): Cn1c(/N=C/c2ccccc2[N+](=O)[O-])nc2ccccc21
InChIKey: JMGAVSQEPJAUSS-MHWRWJLKSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 280.29, ALogP 3.23, HBA 5, HBD 0, PSA 73.32, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(/N=C\C(Br)=C\c2ccccc2)CC1
InChIKey: RKHCTWJGYKCZRD-BDUZCWTISA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 400.32, ALogP 4.24, HBA 4, HBD 0, PSA 28.07, QED 0.7
Compound (SMILES): C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)CCCC(=O)O)cc1
InChIKey: PMQDWERNWXTNKR-YDZHTSKRSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 411.41, ALogP 2.76, HBA 6, HBD 3, PSA 126.32, QED 0.45
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)c(OC)c1C
InChIKey: ZAEQKMSVOCGHEV-WNFQYIGGSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 492.29, ALogP 3.28, HBA 9, HBD 1, PSA 134.02, QED 0.29
Compound (SMILES): Sc1nnc(-c2ccco2)n1/N=C/C=C/c1ccco1
InChIKey: GFBXSWZKKQOHQG-QGUONYHJSA-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 286.32, ALogP 2.97, HBA 7, HBD 1, PSA 69.35, QED 0.59
Compound (SMILES): COC(=O)N/N=C\C=C\c1ccc2c(c1)OCO2
InChIKey: HDKJWBGZQNXYJJ-XZDBPOMRSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 248.24, ALogP 1.77, HBA 5, HBD 1, PSA 69.15, QED 0.65
Compound (SMILES): Cc1ccc(Nc2nc(/N=C/N(C)C)n[nH]2)cc1C
InChIKey: SZZVTJNKEUGJEU-RIYZIHGNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.33, ALogP 2.39, HBA 4, HBD 2, PSA 69.2, QED 0.65
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(OC)c(CN3CCCc4ccccc43)c2)cc1
InChIKey: QYSSPFSIRPVNQD-WPWMEQJKSA-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 429.52, ALogP 4.42, HBA 5, HBD 1, PSA 63.16, QED 0.45
Compound (SMILES): Cc1ccc(/N=C2/c3ccccc3C(=O)C2[N+](=O)[O-])cc1C
InChIKey: IUKDWZCHNGRLBG-SDXDJHTJSA-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 294.31, ALogP 3.27, HBA 4, HBD 0, PSA 72.57, QED 0.63
Compound (SMILES): Cn1cnc2c(N/N=C/c3cccs3)ncnc21
InChIKey: HPVRSYLZFAAKMP-PJQLUOCWSA-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 258.31, ALogP 1.87, HBA 7, HBD 1, PSA 67.99, QED 0.57
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccccc1)c1cc(Cl)cc(Cl)c1O
InChIKey: QRANOIXFXZWWLB-RQZCQDPDSA-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 359.23, ALogP 3.4, HBA 4, HBD 2, PSA 78.76, QED 0.65
Compound (SMILES): CN(C)c1ccnc(-n2cccc2/C=N/OCc2cccc(F)c2)c1C#N
InChIKey: MIZNXZZZCKYEEO-ZMOGYAJESA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 363.4, ALogP 3.5, HBA 6, HBD 0, PSA 66.44, QED 0.5
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=N/c1nccs1
InChIKey: RRAFJUHCKWCFLN-LHHJGKSTSA-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 273.14, ALogP 3.91, HBA 4, HBD 1, PSA 45.48, QED 0.84
Compound (SMILES): CCC/N=C(\C)C1=C(O)c2ccccc2C1=O
InChIKey: IWNFOEHYOKZPJV-OQLLNIDSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 229.28, ALogP 3.02, HBA 3, HBD 1, PSA 49.66, QED 0.81
Compound (SMILES): COc1cccc2cc(C(N)=O)/c(=N\NC(=O)c3ccccc3)oc12
InChIKey: BMPLXMJJGBBLCK-DYTRJAOYSA-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 337.34, ALogP 1.79, HBA 5, HBD 2, PSA 106.92, QED 0.71
Compound (SMILES): CO/N=C/c1ccc(Sc2ccccc2N)c([N+](=O)[O-])c1
InChIKey: CONHBNHIYPPSDW-CXUHLZMHSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.34, ALogP 3.31, HBA 6, HBD 1, PSA 90.75, QED 0.4
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/Nc1[nH]cnc2c3ccccc3nc1-2
InChIKey: NHSBCUAJUZAWGA-AUEPDCJTSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.4, ALogP 3.53, HBA 7, HBD 2, PSA 93.65, QED 0.39
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCCN1CCOCC1
InChIKey: OTIAEODEAKDHEB-XIEYBQDHSA-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 469.56, ALogP 2.87, HBA 7, HBD 1, PSA 89.46, QED 0.38
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(COc3cccc4cccnc34)cc2)cc1O
InChIKey: NGNSAKJHTQWPBK-JFLMPSFJSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 427.46, ALogP 4.29, HBA 6, HBD 2, PSA 93.04, QED 0.34
Compound (SMILES): COc1ccccc1/C=C\C=N\NC(=O)CCn1nnc2ccccc21
InChIKey: HICHQUGAMVZNPL-GDQVSMCDSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.39, ALogP 2.65, HBA 6, HBD 1, PSA 81.4, QED 0.53
Compound (SMILES): Cc1cc(Cl)cc(Cl)c1CNc1c([N+](=O)[O-])c(=O)oc2ccccc12
InChIKey: BBWQDSWOLYIUBL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.2, ALogP 4.93, HBA 5, HBD 1, PSA 85.38, QED 0.39
Compound (SMILES): CCC(=O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: LZLAEGMVMUTVFQ-OQLLNIDSSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 287.28, ALogP 2.71, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): CC1C/C(=N\NC(=S)NC(C)C)CC(C)(C)C1
InChIKey: KCHQMTSFMVBVGD-RVDMUPIBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.43, ALogP 3.06, HBA 2, HBD 2, PSA 36.42, QED 0.59
Compound (SMILES): Cc1sc(-n2c(C)cc(/C=N/n3cnnc3)c2C)c(C#N)c1C
InChIKey: AQVHLVIDHRPCCN-IFRROFPPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.41, ALogP 3.12, HBA 7, HBD 0, PSA 71.79, QED 0.69
Compound (SMILES): CC(/C=C/c1ccccc1)=N\NC(=O)CSc1ccccn1
InChIKey: KKIKEMULHBFNQW-XJZNFUNPSA-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 311.41, ALogP 3.38, HBA 4, HBD 1, PSA 54.35, QED 0.51
Compound (SMILES): C(=N/N1CCN(Cc2ccccc2)CC1)\c1ccccc1
InChIKey: UOBZLUUOGDBSRF-XDJHFCHBSA-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 = 12493.2 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.39, ALogP 2.84, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N/N=C/c1cccc2nccnc12
InChIKey: UZGVQUPRKIFMMC-OOXYOOLHSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 369.43, ALogP 2.48, HBA 6, HBD 1, PSA 96.78, QED 0.66
Compound (SMILES): CC1(C)CC(=O)C(/C=N/c2ccc(NC3=C(C#N)C(=O)CC(C)(C)C3)cc2)=C(O)C1
InChIKey: CIWAUCTWIGVYPN-VULFUBBASA-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 405.5, ALogP 5.17, HBA 6, HBD 2, PSA 102.55, QED 0.67
Compound (SMILES): COc1ccc(-c2nnc(S)n2/N=C/c2cccn2C)cc1
InChIKey: AKXBGZCMRGAQSW-MHWRWJLKSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 313.39, ALogP 2.46, HBA 7, HBD 1, PSA 57.23, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2cccc3cccnc23)cc1
InChIKey: UBFQNXKUFVAOGC-UDWIEESQSA-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 305.34, ALogP 3.01, HBA 4, HBD 1, PSA 63.58, QED 0.6
Compound (SMILES): O=C(N/N=C/c1cn(CCOc2ccccc2)c2ccccc12)c1ccncc1
InChIKey: PRAAYCQUVPLZOO-PCLIKHOPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.44, ALogP 3.88, HBA 5, HBD 1, PSA 68.51, QED 0.39
Compound (SMILES): C/C(=N\NC(=O)CNC(=O)c1ccc(F)cc1)c1ccco1
InChIKey: OMCFAOSBOGDBCW-VCHYOVAHSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 303.29, ALogP 1.69, HBA 4, HBD 2, PSA 83.7, QED 0.65
Compound (SMILES): O=C(N/N=C\c1ccc2c(c1)OCO2)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1
InChIKey: WSELNTPLNGUPIV-SWNXQHNESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 462.22, ALogP 2.69, HBA 9, HBD 1, PSA 134.02, QED 0.34
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)=N\NC(=O)c1ccccc1O
InChIKey: JGENRHXLRDLJEF-YSURURNPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.78, ALogP 4.2, HBA 4, HBD 3, PSA 90.79, QED 0.51
Compound (SMILES): O=C(COc1ccccc1)N/N=C/c1sc(=O)n(Cc2cccc(C(=O)O)c2)c1Cl
InChIKey: RJCKYOPHCILSDY-LSHDLFTRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.88, ALogP 2.84, HBA 7, HBD 2, PSA 109.99, QED 0.41
Compound (SMILES): Oc1cc(N/N=C/c2ccccc2)nc(O)n1
InChIKey: NWXXNUWBPJSGDY-KPKJPENVSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.23, ALogP 1.33, HBA 6, HBD 3, PSA 90.63, QED 0.55
Compound (SMILES): CCN(CC)c1ccc(/C=N/c2ccc(C#N)cc2)c(O)c1
InChIKey: PPBBWBWEKMLMHL-DEDYPNTBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 3.86, HBA 4, HBD 1, PSA 59.62, QED 0.85
Compound (SMILES): CCNC(=S)N/N=C/c1cccc(OCc2c(F)cccc2Cl)c1
InChIKey: HXRJELCRGDMZQB-UFFVCSGVSA-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 365.86, ALogP 3.88, HBA 3, HBD 2, PSA 45.65, QED 0.46
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2C2CCCCC2)c(OC)c1
InChIKey: UTMIIIRHKFSEHC-WOJGMQOQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 346.46, ALogP 3.51, HBA 7, HBD 1, PSA 61.53, QED 0.66
Compound (SMILES): O=C(O)COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1
InChIKey: FUXGAHAOWIPWGO-BUVRLJJBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.5, ALogP 3.51, HBA 9, HBD 3, PSA 124.86, QED 0.33
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2c(CO)cnc(C)c2O)n1
InChIKey: WKDHKJVVHYTRNY-OMCISZLKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.32, ALogP 1.44, HBA 7, HBD 3, PSA 103.52, QED 0.58
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZOADMRKHABFCQA-MKMNVTDBSA-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 358.15, ALogP 1.69, HBA 8, HBD 1, PSA 128.2, QED 0.49
Compound (SMILES): COc1ccc(C(=O)O/N=C(/c2ccccc2)c2ccncc2)cc1
InChIKey: TWZZGFWXLCVVQI-QOCHGBHMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.36, ALogP 3.7, HBA 5, HBD 0, PSA 60.78, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: UWCQDNBEVOVTOU-CPNJWEJPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.47, ALogP 3.06, HBA 6, HBD 1, PSA 104.91, QED 0.42
Compound (SMILES): COc1cc(/C=N/NC(=O)Cn2ccc(C(F)(F)F)n2)cc(OC)c1OC
InChIKey: AOXIUANBTVYMSY-DNTJNYDQSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 386.33, ALogP 2.08, HBA 7, HBD 1, PSA 86.97, QED 0.58
Compound (SMILES): C/C(=N\CCc1ccccc1)C1=C(O)SCC1=O
InChIKey: QEEOANPLESNPQW-XNTDXEJSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.35, ALogP 2.78, HBA 4, HBD 1, PSA 49.66, QED 0.85
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1sc2ccccc2c1Cl
InChIKey: JXNLMMVAWMVREE-UFFVCSGVSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.83, ALogP 4.8, HBA 3, HBD 2, PSA 57.25, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(=O)CCN2CCN(c3ccccc3)CC2)cc(OC)c1OC
InChIKey: MGDNUOJVDAESMD-JJIBRWJFSA-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 426.52, ALogP 2.37, HBA 7, HBD 1, PSA 75.63, QED 0.49
Compound (SMILES): O=C(N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1)Nc1ccccc1
InChIKey: NLHOZWNVTBMAIH-INYHJWEPSA-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 402.5, ALogP 4.26, HBA 4, HBD 2, PSA 65.96, QED 0.58
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc[nH]n2)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIKey: MSZJRTDXXLPNIR-AWQFTUOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.4, ALogP 1.95, HBA 8, HBD 2, PSA 140.33, QED 0.35
Compound (SMILES): Clc1ccc(CO/N=C2\CCCc3nonc32)cc1
InChIKey: KBCQQWBCBORCCT-RVDMUPIBSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91170 nM (pChEMBL 4.039999961853027)
Descriptors: MW 277.71, ALogP 2.98, HBA 5, HBD 0, PSA 60.51, QED 0.81
Compound (SMILES): Cc1cccc(NCC(=O)N/N=C\c2cccn2C)c1
InChIKey: YLIVDMFYLNXRDQ-YVLHZVERSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.34, ALogP 1.9, HBA 4, HBD 2, PSA 58.42, QED 0.64
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: NQFZPSNLZDWOKT-LGJNPRDNSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 465.46, ALogP 3.1, HBA 9, HBD 1, PSA 117.57, QED 0.22
Compound (SMILES): CCOc1ccccc1N(CC(=O)N/N=C(\C)c1cccc(Br)c1)S(C)(=O)=O
InChIKey: WQMJYXMHRYAWRI-KGENOOAVSA-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 468.37, ALogP 3.15, HBA 5, HBD 1, PSA 88.07, QED 0.48
Compound (SMILES): CC(/C=C(\O)c1ccccc1)=N\c1cccc(O)c1
InChIKey: IETCXMKUYJHABB-OGLSOCIUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.3, ALogP 4.08, HBA 3, HBD 2, PSA 52.82, QED 0.64
Compound (SMILES): C/N=c1\oc2ccc(Cl)cc2cc1C(N)=O
InChIKey: ZQVQVCIESBSWTQ-KAMYIIQDSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.66, ALogP 1.72, HBA 3, HBD 1, PSA 68.59, QED 0.82
Compound (SMILES): COc1ccc(/C=N/NC(=S)NC2CCS(=O)(=O)C2)cc1OC
InChIKey: ZLHNNFMCOMWKIB-OVCLIPMQSA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.46, ALogP 0.69, HBA 6, HBD 2, PSA 89.02, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/c2cccc3ccccc23)c1O
InChIKey: JYLQYZIMSCUZHA-WOJGMQOQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.29, ALogP 4.2, HBA 4, HBD 1, PSA 75.73, QED 0.45
Compound (SMILES): NC(=O)c1cc2ccc(O)cc2o/c1=N\Cc1ccccc1
InChIKey: JNEUHMVWSPIIEB-ZPHPHTNESA-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 294.31, ALogP 2.34, HBA 4, HBD 2, PSA 88.82, QED 0.78
Compound (SMILES): O=C(NCCCNC1CCCCC1)c1ccc(/C=N/O)nc1
InChIKey: RLAVVRLPQNZIAN-UDWIEESQSA-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 304.39, ALogP 1.93, HBA 5, HBD 3, PSA 86.61, QED 0.31
Compound (SMILES): Cc1scc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c1C
InChIKey: AJKLGMAUJDHNPH-WLRTZDKTSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 293.3, ALogP 2.63, HBA 6, HBD 1, PSA 97.74, QED 0.53
Compound (SMILES): CCOC(=O)N/N=C(\C)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: YSEVAWGYVSHIKY-UKTHLTGXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.27, ALogP 2.37, HBA 5, HBD 1, PSA 93.83, QED 0.51
Compound (SMILES): Cc1ccc(/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: UHBSTFSCOKJDGJ-FMSSBYAVSA-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 480.22, ALogP 5.18, HBA 2, HBD 1, PSA 41.46, QED 0.33
Compound (SMILES): CCN(CC)c1ccc(/C=N/c2ccc(C)cc2C)c(O)c1
InChIKey: SSUBZVOLPSPUEQ-DEDYPNTBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.41, ALogP 4.61, HBA 3, HBD 1, PSA 35.83, QED 0.82
Compound (SMILES): C/C(=N/NC(=O)OC(C)(C)C)c1ccco1
InChIKey: HWHKIBIMLPQWAL-WQLSENKSSA-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 224.26, ALogP 2.53, HBA 4, HBD 1, PSA 63.83, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)O/N=C/c1ccncc1
InChIKey: BUMBKNGYOFRLSE-CAOOACKPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.14, ALogP 3.97, HBA 4, HBD 1, PSA 63.58, QED 0.53
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: YWJYXUHJLTXSFM-VCHYOVAHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.37, ALogP 3.24, HBA 5, HBD 1, PSA 97.74, QED 0.51
Compound (SMILES): COc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)cc1
InChIKey: VJOAOOITYCXDLS-CIAFOILYSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.88, ALogP 4.17, HBA 5, HBD 1, PSA 80.9, QED 0.6
Compound (SMILES): COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2C1=O
InChIKey: AEAJAFKVDVPSKY-SZXQPVLSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 490.49, ALogP 3.54, HBA 7, HBD 2, PSA 139.2, QED 0.5
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N/N=C/c2ccc(F)cc2)cc1
InChIKey: LFUAAMHUFNEYSG-ZVHZXABRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.4, ALogP 4.15, HBA 3, HBD 2, PSA 70.56, QED 0.52
Compound (SMILES): CN(/N=C/c1cc(Br)cc(Br)c1O)c1cccc(C(F)(F)F)n1
InChIKey: MBJJUARRKREUHY-IFRROFPPSA-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 453.06, ALogP 4.8, HBA 4, HBD 1, PSA 48.72, QED 0.54
Compound (SMILES): Cc1ccc(C)c(NC(=S)N/N=C/C(C)c2ccccc2)c1
InChIKey: FERQEQHJYIKJII-XDHOZWIPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 311.45, ALogP 4.38, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(SC)cc2)cc1
InChIKey: NREWZYLKJCNSNS-GZTJUZNOSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 300.38, ALogP 3.18, HBA 4, HBD 1, PSA 50.69, QED 0.52
Compound (SMILES): CC(/C=C/c1ccccc1)=N/NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: AJZZOFJWLBLZPK-COKRBVQGSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 354.32, ALogP 3.32, HBA 6, HBD 1, PSA 127.74, QED 0.48