lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1
InChIKey: PLEPZKJLVYQJMF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 499.98, ALogP 4.04, HBA 6, HBD 0, PSA 100.83, QED 0.37
Compound (SMILES): CN(C)CCn1c(=O)n(Cc2ccccc2)c(=O)c2c3c(sc21)CCCCC3
InChIKey: BUGXPCGONQOKDI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.54, ALogP 3.1, HBA 6, HBD 0, PSA 47.24, QED 0.62
Compound (SMILES): CCCOC(=O)Cn1c(=O)c2cc3c(=O)n(CC(=O)OCCC)c(=O)c3cc2c1=O
InChIKey: UOSAMXQJUIRUDX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 416.39, ALogP -0.18, HBA 10, HBD 0, PSA 130.74, QED 0.46
Compound (SMILES): CCN(CC)C(=O)c1sc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)c1C
InChIKey: ZTGRSYLTGPGJAR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.46, ALogP 3.88, HBA 6, HBD 1, PSA 116.34, QED 0.58
Compound (SMILES): Cc1cccc(CN2CCN(Cc3nc4c(s3)CCCC4)CC2CCO)n1
InChIKey: PRMTWBJVURFFQU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 386.57, ALogP 2.79, HBA 6, HBD 1, PSA 52.49, QED 0.83
Compound (SMILES): COc1ccc(CC(=O)N2CCN(c3ccccc3OC)CC2)cc1
InChIKey: XVXPPRKCIUYMFW-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 340.42, ALogP 2.6, HBA 4, HBD 0, PSA 42.01, QED 0.84
Compound (SMILES): CCn1nc(C)c(CN2CCN(Cc3ccc(OC)c(C)c3C)C(CCO)C2)c1C
InChIKey: JRIMTWFYGWITJW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 414.59, ALogP 3.21, HBA 6, HBD 1, PSA 53.76, QED 0.72
Compound (SMILES): CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2ccc(C(=O)OC)cc2)CC1
InChIKey: JYBDBDIAORQVFA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.52, ALogP 3.61, HBA 6, HBD 1, PSA 94.17, QED 0.69
Compound (SMILES): CCc1nnc(NC(=O)CCC(=O)NC2CCCCC2)s1
InChIKey: PEIUVGUFCPOEQC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.42, ALogP 2.27, HBA 5, HBD 2, PSA 83.98, QED 0.84
Compound (SMILES): COc1ccc(C(=O)NCC(=O)NCC(=O)OCC(=O)c2cccs2)cc1
InChIKey: ROXZHYQHSLMYPH-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 390.42, ALogP 1.03, HBA 7, HBD 2, PSA 110.8, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(N2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1
InChIKey: CPDWKERJWDTWKO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.54, ALogP 4.14, HBA 7, HBD 0, PSA 73.64, QED 0.69
Compound (SMILES): CCOc1ccc(NC(S)=NC(C)CCc2ccccc2)cc1
InChIKey: LJWZJNNMHKKEJS-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 328.48, ALogP 4.8, HBA 2, HBD 2, PSA 33.62, QED 0.43
Compound (SMILES): COc1ccc(NC2CC(=O)N(C)C2=O)cc1
InChIKey: UNLSOMOKTMLKID-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 234.25, ALogP 0.86, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): COc1cc2oc(=O)c3c(c2cc1OCC(=O)c1c(C)n(C)c2ccccc12)CCCC3
InChIKey: HECCHMARTBGYDO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.49, ALogP 4.74, HBA 6, HBD 0, PSA 70.67, QED 0.34
Compound (SMILES): COC(=O)c1cc(C(=O)c2ccc(C(C)(C)C)cc2)c[nH]1
InChIKey: DMJSGVWEUDHQKR-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 285.34, ALogP 3.33, HBA 3, HBD 1, PSA 59.16, QED 0.69
Compound (SMILES): O=C(CSc1nnc2ccccn12)NCCc1ccc(F)cc1
InChIKey: PJMBZQDKKSKVQK-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 330.39, ALogP 2.32, HBA 5, HBD 1, PSA 59.29, QED 0.7
Compound (SMILES): COc1ccccc1CNC(=O)C1CCCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: SJDJIADQWDSXPC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.51, ALogP 2.71, HBA 5, HBD 1, PSA 88.6, QED 0.66
Compound (SMILES): Oc1ccc(-c2c(-c3cscn3)c(C(F)(F)F)nn2-c2ccccc2)c(O)c1
InChIKey: YTZHEGVRXQQIIJ-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 403.39, ALogP 5.09, HBA 6, HBD 2, PSA 71.17, QED 0.5
Compound (SMILES): c1ccc2oc(NC3=NCN(C4CCCCC4)CN3)nc2c1
InChIKey: UEOALYUVGPZWDV-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 299.38, ALogP 2.75, HBA 6, HBD 2, PSA 65.69, QED 0.89
Compound (SMILES): CCCCCCN1N=C(C)C(C(=O)c2ccc(Cl)cc2)C1=O
InChIKey: ZETUYCPVLHVEOY-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 320.82, ALogP 3.94, HBA 3, HBD 0, PSA 49.74, QED 0.43
Compound (SMILES): Cl.OC(COc1ccccc1)CN1CCN(CC(O)COc2ccccc2)CC1
InChIKey: IADXAXOHJWYYPY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 386.49, ALogP 1.48, HBA 6, HBD 2, PSA 65.4, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nnc(-c3cccc(C)c3)o2)cc1OC
InChIKey: JDSTZSYKWPWHOA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.5, ALogP 3.51, HBA 7, HBD 1, PSA 86.48, QED 0.54
Compound (SMILES): Cc1noc(NC(=O)c2cccc(C(F)(F)F)c2)c1Cl
InChIKey: ANBGGXNXXLMVSR-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 304.66, ALogP 3.91, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CCn1cc(CNC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cn1
InChIKey: JMEGYQFHOWRXCK-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.3, ALogP 1.96, HBA 7, HBD 1, PSA 133.2, QED 0.63
Compound (SMILES): Cc1cccc(C)c1N=C(S)NC(C)(C)CO
InChIKey: PCNIQQGPMLEQEY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 252.38, ALogP 2.58, HBA 2, HBD 3, PSA 44.62, QED 0.44
Compound (SMILES): Cc1cc(S(=O)(=O)NCCCn2ccnc2)c(C)cc1Cl
InChIKey: IJYIHKVWARMNQZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.84, ALogP 2.52, HBA 4, HBD 1, PSA 63.99, QED 0.83
Compound (SMILES): N=C(NOC(=O)COc1ccc2ccccc2c1Br)c1cccnc1
InChIKey: SICFRWSBBLSXKV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 400.23, ALogP 3.45, HBA 5, HBD 2, PSA 84.3, QED 0.4
Compound (SMILES): O=C(CCCNS(=O)(=O)c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: HWPVFJGEFJJFSR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.52, ALogP 2.29, HBA 5, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): O=C(NC1CCCCC1)C1CCCN(c2nnnn2-c2ccccc2)C1
InChIKey: IDNKLTARJAWKAT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 2.33, HBA 6, HBD 1, PSA 75.94, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1)N1CCc2scc[n+]2-c2ccccc21.[Br-]
InChIKey: AJIPLWSPJAMGKH-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 322.41, ALogP 3.62, HBA 2, HBD 1, PSA 36.22, QED 0.68
Compound (SMILES): CCC(C)(C)NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21
InChIKey: MZVMMGDCSUTTRB-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 437.56, ALogP 2.57, HBA 6, HBD 1, PSA 101.62, QED 0.75
Compound (SMILES): CCOC(=O)c1oc2cccc(O)c2c1CN1CCOCC1.Cl
InChIKey: HQQCZTXWFRWTMG-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 305.33, ALogP 2.15, HBA 6, HBD 1, PSA 72.14, QED 0.87
Compound (SMILES): O=C(CCC1CCCN(C(=O)c2ccoc2)C1)NCc1ccc(F)c(F)c1
InChIKey: CQLFXFCXQOOOFS-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 376.4, ALogP 3.51, HBA 3, HBD 1, PSA 62.55, QED 0.84
Compound (SMILES): Cc1cc(C)c(OCCNC(=O)c2ccccc2Sc2ccccc2C#N)c(C)c1
InChIKey: MTQFLMJCTDRCSP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.55, ALogP 5.44, HBA 4, HBD 1, PSA 62.12, QED 0.52
Compound (SMILES): CCC(C)NC(=O)CNC(=O)Cn1c(C)cc2ccccc2c1=O
InChIKey: LRJUCCMRTBREAY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.4, ALogP 1.34, HBA 4, HBD 2, PSA 80.2, QED 0.84
Compound (SMILES): CCO/C(O)=C1/C(C)=Nc2ccccc2N=C1N
InChIKey: PARZMRLFOUAINP-QBFSEMIESA-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 245.28, ALogP 2.59, HBA 5, HBD 2, PSA 80.2, QED 0.79
Compound (SMILES): COc1cccc(C(=O)NC2CCSC2=O)c1
InChIKey: PEMDHSPIWFGGFK-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 251.31, ALogP 1.46, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): N#C/C(=C\c1ccc(OCCN2CCOCC2)cc1)C(=O)Nc1ccccc1
InChIKey: IAEPKUJRCYIAER-KNTRCKAVSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 377.44, ALogP 2.94, HBA 5, HBD 1, PSA 74.59, QED 0.59
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: LLJKTHNTQHUTAO-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 416.5, ALogP 2.91, HBA 6, HBD 1, PSA 77.1, QED 0.7
Compound (SMILES): CCc1sc(N2C(=O)C3C4CCC(C4=C(C)C)C3C2=O)nc1-c1ccccc1
InChIKey: SJECLOIEXPEKND-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.52, ALogP 4.85, HBA 4, HBD 0, PSA 50.27, QED 0.55
Compound (SMILES): Cc1cccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)Cc2ccco2)c1
InChIKey: HPWWZLRNZXLECW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 398.48, ALogP 3.73, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1cccc2cc(CN(Cc3ccco3)C(=O)c3cccs3)c(O)nc12
InChIKey: YRBQBGKDZJVSBA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.45, ALogP 4.75, HBA 5, HBD 1, PSA 66.57, QED 0.54
Compound (SMILES): Cc1nnc(NC(=O)Cn2c(=O)sc3ccccc32)s1
InChIKey: ILUMVAAQBCIJFA-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 306.37, ALogP 1.86, HBA 7, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): COc1ccc(CCC(=O)Nc2ncc(C)s2)cc1
InChIKey: SFRGYNDCONTRKB-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 276.36, ALogP 3.03, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): COc1ccc(Cl)cc1CN1CCN(c2nc(C)cc(C)c2C#N)CC1
InChIKey: GYEUGNGUGSIFHW-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.88, ALogP 3.55, HBA 5, HBD 0, PSA 52.39, QED 0.82
Compound (SMILES): Cc1nc2sc(C(c3ccco3)N3CCOCC3)c(O)n2n1
InChIKey: AVSQPCDYTBQJQM-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 320.37, ALogP 1.82, HBA 8, HBD 1, PSA 76.03, QED 0.79
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)c1ccccc1
InChIKey: IZUMSURANMCBGG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.78, ALogP 4.34, HBA 5, HBD 0, PSA 69.4, QED 0.5
Compound (SMILES): COC(=O)c1nc2ccccn2c1F
InChIKey: XPFMBPZXBGQIIM-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 194.16, ALogP 1.26, HBA 4, HBD 0, PSA 43.6, QED 0.64
Compound (SMILES): CC(CNC(=O)CC(C)(C)C)NC(=O)CC(C)(C)C
InChIKey: SICBVIZMSOOLPB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.42, ALogP 2.48, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): N=C1/C(=C/c2ccc(Br)o2)C(=O)N=C2SC(CC(=O)N3CCCC3)=NN12
InChIKey: DOIKRDDFKSNLDT-LYVGZQGXSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  53730 nM (pChEMBL 4.269999980926514)
Descriptors: MW 436.29, ALogP 2.67, HBA 6, HBD 1, PSA 102.33, QED 0.73
Compound (SMILES): CCOc1ccc(-n2c(S)nnc2-c2ccco2)cc1
InChIKey: LDDIAGDYZRPALL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.34, ALogP 3.21, HBA 6, HBD 1, PSA 53.08, QED 0.75
Compound (SMILES): SC1=NCN(C2CCCCC2)CN1CCc1ccccc1
InChIKey: IYLHMGSAOGONBN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.47, ALogP 3.38, HBA 3, HBD 1, PSA 18.84, QED 0.86
Compound (SMILES): CCC1=NN(C(=O)C(=O)Nc2ccc(Br)cc2)C(O)(C(F)(F)F)C1
InChIKey: BDNOHHVTDJYBSW-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 408.17, ALogP 2.64, HBA 4, HBD 2, PSA 82, QED 0.74
Compound (SMILES): CCc1ccccc1NC(=O)NCCN1CCCCC1
InChIKey: GWSIFTGMQFXMOP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 275.4, ALogP 2.86, HBA 2, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3[nH]c(O)nc3c2)c1
InChIKey: VPTJHNQVMMEJFQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.41, ALogP 3.01, HBA 4, HBD 4, PSA 90.04, QED 0.54
Compound (SMILES): CC(=O)c1ccc(OCc2cc(C(=O)N(C)Cc3ccccn3)no2)cc1
InChIKey: SYEXAMXSSPZAKK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.39, ALogP 3.12, HBA 6, HBD 0, PSA 85.53, QED 0.6
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1cc(F)ccc1F
InChIKey: ZJBWFLPZTJQTEI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 272.25, ALogP 2.97, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): COCCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccoc1C
InChIKey: XDZSTTREBWIDIX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 372.45, ALogP 3.22, HBA 7, HBD 1, PSA 82.18, QED 0.61
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCOCC1
InChIKey: KCFWVGDTLACUKX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 340.4, ALogP 0.18, HBA 5, HBD 0, PSA 76.15, QED 0.78
Compound (SMILES): Cc1nc2sc(C(c3cccs3)N3CC(C)CC(C)C3)c(O)n2n1
InChIKey: DUJNAGSMLZWJSU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 362.52, ALogP 3.93, HBA 7, HBD 1, PSA 53.66, QED 0.77
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc2n(n1)C(c1ccccc1)CC(=O)N2
InChIKey: SQHRSYCJJGYSLG-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.41, ALogP 2.78, HBA 5, HBD 2, PSA 88.91, QED 0.73
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)NCc1ccc2c(c1)OCO2
InChIKey: TYQLLUAATDLSNH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  2310 nM (pChEMBL 5.636000156402588)
Descriptors: MW 336.39, ALogP 3.54, HBA 3, HBD 2, PSA 63.35, QED 0.72
Compound (SMILES): COc1ccc2c(CC(=O)Nc3ccc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)coc2c1
InChIKey: FPLWFNGTYZKFPA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.51, ALogP 4.57, HBA 6, HBD 2, PSA 106.87, QED 0.38
Compound (SMILES): CCCCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: ZJGOQWICKIRIIB-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 280.84, ALogP 4.04, HBA 2, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): N#Cc1cn(Cc2cccc(Cl)c2)c2ccccc12
InChIKey: PDFYGPOATKAPDN-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 266.73, ALogP 4.21, HBA 2, HBD 0, PSA 28.72, QED 0.68
Compound (SMILES): Cl.O=C(CN1CCN(C(=O)c2cccs2)CC1)NC1CCCCC1
InChIKey: UTUAXGUEXMTMLF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 335.47, ALogP 1.95, HBA 4, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): COc1ccc(-n2c(SCC(N)=O)nc3sc4c(c3c2=O)CCC4)cc1
InChIKey: SVZFJEZAAXBGLD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.49, ALogP 2.52, HBA 7, HBD 1, PSA 87.21, QED 0.54
Compound (SMILES): CCN(CC)CCCN(C(=O)c1ccc(Br)cc1)c1nc(-c2ccc(OC)cc2)cs1.Cl
InChIKey: OBCIISSQQXUUHR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 502.48, ALogP 5.96, HBA 5, HBD 0, PSA 45.67, QED 0.34
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2)c1C
InChIKey: NCKJEVKMSGMNOF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 270.33, ALogP 2.76, HBA 2, HBD 2, PSA 61.96, QED 0.84
Compound (SMILES): CN1CCCc2cc(C#N)c(O)nc21
InChIKey: HWQGRSNNYLHZAF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 189.22, ALogP 1.04, HBA 4, HBD 1, PSA 60.15, QED 0.66
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)NCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1
InChIKey: GMMMRPNJQNQHBQ-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 476.99, ALogP 2.24, HBA 5, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): Cc1ccc(C2N(c3cccc(Cl)c3)C(=O)C3CCCN32)o1
InChIKey: LRDBXJXSQCFIQO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.79, ALogP 3.75, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): CCc1nnc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)s1
InChIKey: AHNVWWANNAUIGA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.41, ALogP 2.4, HBA 5, HBD 1, PSA 75.19, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccccc1N=C(S)Nc1ccccc1S(N)(=O)=O
InChIKey: IEXAGVMLVUVKQB-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 386.48, ALogP 1.01, HBA 5, HBD 4, PSA 144.71, QED 0.35
Compound (SMILES): O=C(CNCc1ccncc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: CNZQYNNBRGOENX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.94, ALogP 2.64, HBA 5, HBD 2, PSA 91.4, QED 0.72
Compound (SMILES): CCN1CCN(C(=S)c2ccc(OC)cc2)CC1
InChIKey: QTDLKRSSFUXXOI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 264.39, ALogP 2.01, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): NC(=O)c1ccc2nc(NC(=O)c3ccc(N)cc3)sc2c1
InChIKey: GTBLZCPRMBVCGY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 312.35, ALogP 2.23, HBA 5, HBD 3, PSA 111.1, QED 0.64
Compound (SMILES): C=COCCn1c(C)c(C(=O)OCC)c2cc(O)ccc21
InChIKey: LQRLIMGFEYPTOK-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 289.33, ALogP 2.99, HBA 5, HBD 1, PSA 60.69, QED 0.5
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)NNC(=O)c1ccccc1-n1cccc1
InChIKey: LNYMDJXKMAYTMZ-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 399.43, ALogP 1.89, HBA 6, HBD 2, PSA 106.5, QED 0.49
Compound (SMILES): CC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)o1
InChIKey: ZHTMNJMZFYJGAI-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 292.32, ALogP 2.07, HBA 7, HBD 0, PSA 74.45, QED 0.78
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12
InChIKey: IQTSCQVKUZMTKG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 395.48, ALogP 2.99, HBA 6, HBD 1, PSA 81.18, QED 0.36
Compound (SMILES): Cn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1
InChIKey: BSGVXZDUDZQJNU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 381.49, ALogP 3.82, HBA 7, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): COc1ccc(C2=NOC(C(=O)NCC(C)C)C2)cc1
InChIKey: XUOQMYKPYFAIIW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 276.34, ALogP 1.96, HBA 4, HBD 1, PSA 59.92, QED 0.89
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O
InChIKey: PFJXVACTSSKGKJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.4, ALogP 2.01, HBA 8, HBD 1, PSA 108.11, QED 0.51
Compound (SMILES): Cc1ccc(N=Nc2c(N)nn3c(O)c4c(nc23)CCCC4)cc1
InChIKey: IGRBISRMLBUORW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 322.37, ALogP 3.62, HBA 7, HBD 2, PSA 101.16, QED 0.7
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2nc3ccc(S(=O)(=O)NC(C)C)cc3s2)cc(OC)c1OC
InChIKey: HXBIPQXDUQGJRN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 491.59, ALogP 3.66, HBA 8, HBD 2, PSA 115.85, QED 0.44
Compound (SMILES): Cc1ccc2c(C(=O)CN3CCOCC3)c(C)[nH]c2c1
InChIKey: NFOQFJHGNIWBHN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 272.35, ALogP 2.3, HBA 3, HBD 1, PSA 45.33, QED 0.87
Compound (SMILES): COc1cccc(NC(S)=NN=C2CCC(C(C)(C)C)CC2)c1
InChIKey: GEDXHXLJVUDZJO-ZHZULCJRSA-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 333.5, ALogP 4.99, HBA 3, HBD 2, PSA 45.98, QED 0.35
Compound (SMILES): O=C(CC1C(=O)NCCN1C(=O)c1ccccc1)Nc1cc(Cl)ccc1Cl
InChIKey: BQURJFBRCRREDZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.27, ALogP 2.96, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)o2)cc(OC)c1OC
InChIKey: BRLYGQPULNPEAN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.53, ALogP 1.5, HBA 10, HBD 0, PSA 121.06, QED 0.54
Compound (SMILES): COc1ccc(NC2=C(C(C)=O)C(c3ccc4c(c3)OCO4)C(C(C)=O)C(C)(O)C2)cc1
InChIKey: DXWPMPKRONMHRN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.49, ALogP 3.82, HBA 7, HBD 2, PSA 94.09, QED 0.71
Compound (SMILES): CN1CCN(S(=O)(=O)c2cccc(C(=O)N3CCc4ccccc43)c2)CC1
InChIKey: LCMHNNDCOGRZGT-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 385.49, ALogP 1.83, HBA 4, HBD 0, PSA 60.93, QED 0.81