lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc3ccccc23)cc1
InChIKey: MYAZGZCKEXELPU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 278.32, ALogP 3.33, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): COc1ccccc1Nc1nnc(SCC(=O)N2CCCC2=O)s1
InChIKey: VDABWSVDGLDYMB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.45, ALogP 2.53, HBA 8, HBD 1, PSA 84.42, QED 0.79
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)NNC(=O)Nc1ccccc1
InChIKey: MYBLUWDNFWWPTQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.37, ALogP 1.49, HBA 5, HBD 3, PSA 113.6, QED 0.56
Compound (SMILES): COc1ccc(-c2nc(N)n(C(=O)c3ccc(C)cc3)n2)cc1
InChIKey: JZSJTYKKZURFRW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 308.34, ALogP 2.53, HBA 6, HBD 1, PSA 83.03, QED 0.8
Compound (SMILES): Cc1ccc(C)c(SCC(=O)NC(=O)NCc2ccccc2)c1
InChIKey: BPVGZAMZMJMMNH-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 328.44, ALogP 3.42, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Cn1ccnc1Sc1ccc(C=O)cc1[N+](=O)[O-]
InChIKey: UURVCBPJISXKEZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.28, ALogP 2.29, HBA 6, HBD 0, PSA 78.03, QED 0.48
Compound (SMILES): CCn1c(SCC(=O)Nc2ccccc2N2CCOCC2)nnc1-c1ccccc1O
InChIKey: APAVLZPXNBVDLP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 439.54, ALogP 3.24, HBA 8, HBD 2, PSA 92.51, QED 0.55
Compound (SMILES): CCC(Oc1ccccc1)C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: BJQZFWVUWUUMQV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.33, ALogP 2.85, HBA 6, HBD 1, PSA 94.36, QED 0.65
Compound (SMILES): COc1cc(/C=C/C(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCC#N
InChIKey: SJSGUAVJYVJULF-ACCUITESSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 490.52, ALogP 2.98, HBA 9, HBD 1, PSA 124.58, QED 0.36
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCc2cccc(Cl)c2)c1C
InChIKey: NRZGWOGJZHZWSZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.76, ALogP 3.84, HBA 3, HBD 1, PSA 59.16, QED 0.69
Compound (SMILES): O=C(NCCNC(=O)c1cccs1)c1ccco1
InChIKey: DDCQXMPQZLNMRL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.31, ALogP 1.5, HBA 4, HBD 2, PSA 71.34, QED 0.8
Compound (SMILES): COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCC(=O)N2CCCCC2)cc1
InChIKey: GRVQCCSZKGVFKA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 495.63, ALogP 3.81, HBA 9, HBD 0, PSA 82.25, QED 0.36
Compound (SMILES): CC1Oc2ccccc2N(Cc2ccccc2F)C1=O
InChIKey: HHPUZPKBBPAPGG-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 271.29, ALogP 3.14, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CCOC(=O)C1=CN(c2cccc(F)c2)C=C(C(=O)OCC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIKey: LDGNVSYTILRGDO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 486.45, ALogP 3.95, HBA 9, HBD 1, PSA 128.44, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2cc3c(oc2=O)CCCC3=O)cc1
InChIKey: COOWCKMCVIJLLJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.31, ALogP 2.42, HBA 5, HBD 1, PSA 85.61, QED 0.94
Compound (SMILES): O=C(c1ccco1)N1CCN(Cc2nnc(-c3ccccc3F)o2)CC1
InChIKey: MFXWCRGNYZHDBR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.36, ALogP 2.43, HBA 6, HBD 0, PSA 75.61, QED 0.71
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CC2CCCO2)cc1
InChIKey: XDNWGVDYMSVZCD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.48, ALogP 3.24, HBA 7, HBD 1, PSA 102.37, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)c2cc(C3CC3)on2)no1
InChIKey: GAPDGVAUSNJJHP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 233.23, ALogP 2.1, HBA 5, HBD 1, PSA 81.16, QED 0.88
Compound (SMILES): COCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1SCc1cccc(OC)c1OC
InChIKey: CZTZZCJOGCLTHR-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 510.63, ALogP 2.39, HBA 8, HBD 1, PSA 103.4, QED 0.36
Compound (SMILES): O=C(CSc1nc(O)c(Cc2ccccc2)c(O)n1)Nc1ccccc1
InChIKey: OBBIKVAJNYZMOC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.43, ALogP 3.21, HBA 6, HBD 3, PSA 95.34, QED 0.46
Compound (SMILES): O=C(O)c1ccc(COc2c(F)c(F)cc(F)c2F)o1
InChIKey: IUIPFSMKGPFVTN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.17, ALogP 3.11, HBA 3, HBD 1, PSA 59.67, QED 0.69
Compound (SMILES): O=C(COC(=O)c1ccc(-c2cnc3ccccc3n2)cc1)c1ccccc1
InChIKey: YHVLVNAVHNVHSU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.39, ALogP 4.34, HBA 5, HBD 0, PSA 69.15, QED 0.39
Compound (SMILES): O=C(NC1CCCc2ccccc21)c1cc(Cl)ccn1
InChIKey: PEHAJFDCTXMTCO-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 286.76, ALogP 3.54, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): O=C(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: JJNXTSQGLXXTCF-SFQUDFHCSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 406.51, ALogP 3.6, HBA 3, HBD 0, PSA 57.69, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc3ncccc23)cc1
InChIKey: RHSGOMCGIGMUBD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.39, ALogP 4.78, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): O=C(NNC(=O)c1ccccc1C(=O)O)c1cc2ccccc2o1
InChIKey: RYZKNHCCYHTTMZ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 33463.9 nM (pChEMBL 4.46999979019165)
Descriptors: MW 324.29, ALogP 2.21, HBA 4, HBD 3, PSA 108.64, QED 0.64
Compound (SMILES): CCc1cccc(NC(=S)N2CCC(c3ccccc3)C2)c1
InChIKey: PZVSELRBAXGMPQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.47, ALogP 4.44, HBA 1, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CCc2nc(C3=CCN(C)CC3)no2)CC1
InChIKey: HPWXXIQQCNGKLV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.47, ALogP 1.46, HBA 7, HBD 1, PSA 100.8, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)c1cc(NC(=O)c2ccco2)cc(NC(=O)c2ccco2)c1
InChIKey: IMLLUGXKPWROEY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.42, ALogP 3.91, HBA 5, HBD 3, PSA 113.58, QED 0.61
Compound (SMILES): O=C(Cn1cnc2ccccc21)Nc1cccc([N+](=O)[O-])c1
InChIKey: ONERNRLTUVTLQG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.29, ALogP 2.58, HBA 5, HBD 1, PSA 90.06, QED 0.59
Compound (SMILES): CSc1ccc(Cl)c(C(=O)NCCOc2cc(C(C)C)ccc2C)c1
InChIKey: CQIIGBMHAQTTIL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.94, ALogP 5.3, HBA 3, HBD 1, PSA 38.33, QED 0.53
Compound (SMILES): Cc1nn(CCC#N)c2nc(O)cc(C(F)(F)F)c12
InChIKey: WJDQTSZFHZXTHX-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 270.21, ALogP 2.38, HBA 5, HBD 1, PSA 74.73, QED 0.91
Compound (SMILES): Cc1ccc(C)c(C(=O)c2c(C)nc3sccn23)c1
InChIKey: PNAXPGYGWMLYGP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.36, ALogP 3.55, HBA 4, HBD 0, PSA 34.37, QED 0.67
Compound (SMILES): Cc1ccc(O)c(-c2cc(-c3ccc(F)cc3)no2)c1
InChIKey: MZLONDGTDQSWHL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 269.28, ALogP 4.16, HBA 3, HBD 1, PSA 46.26, QED 0.76
Compound (SMILES): COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O
InChIKey: GGGGHYHIAAOWRH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 441.48, ALogP 4.71, HBA 7, HBD 1, PSA 115.97, QED 0.53
Compound (SMILES): N#Cc1ccccc1NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIKey: FGMVFRHCACIVBU-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 334.42, ALogP 2.31, HBA 4, HBD 1, PSA 59.37, QED 0.91
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C\NCCCn2ccnc2)C1=O
InChIKey: VJMDCTDASVPWRG-ZRDIBKRKSA-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 319.37, ALogP 0.63, HBA 6, HBD 2, PSA 96.33, QED 0.42
Compound (SMILES): Cc1cc(C)c2ccc(NN)nc2c1O
InChIKey: YMOPKPJDBNRMRC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 203.25, ALogP 1.84, HBA 4, HBD 3, PSA 71.17, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1C
InChIKey: OEBKCXKEJSYJPD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.46, ALogP 2.06, HBA 6, HBD 2, PSA 110.41, QED 0.65
Compound (SMILES): Clc1cc(NC2CCCCC2)ncn1
InChIKey: LOQWQFMFWLXZIU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 211.7, ALogP 2.87, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CCC(Sc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)C(=O)Nc1ccc(C)c(Cl)c1
InChIKey: DWPKPKQLWJMISB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 528.06, ALogP 5.68, HBA 7, HBD 2, PSA 101.29, QED 0.23
Compound (SMILES): CNc1ccccc1C(C)(C)c1cc(-c2cccc(Br)c2)no1
InChIKey: QXOKSTGXTNUTRX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.28, ALogP 5.47, HBA 3, HBD 1, PSA 38.06, QED 0.66
Compound (SMILES): O=C(c1ccc(CN2CCOCC2)cc1)N1CCCCC1
InChIKey: FYCLCZVANDDMMF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.39, ALogP 2.14, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)nc1
InChIKey: OEMVYJHARGYDHW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.41, ALogP 3, HBA 6, HBD 1, PSA 86.11, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1
InChIKey: CZOBWCJWJDVGIL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.89, ALogP 4.7, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): COc1ccccc1-n1cnc2cc(C(=O)NCC3CCCO3)ccc21
InChIKey: OEFOROOXYLFENP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.41, ALogP 2.94, HBA 5, HBD 1, PSA 65.38, QED 0.77
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c1C
InChIKey: WTNKCTZORYJOPM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 480.62, ALogP 5.15, HBA 8, HBD 1, PSA 89.87, QED 0.2
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccc(C)cc2)c1C
InChIKey: DCZZRUKJLGMPPS-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 314.39, ALogP 3.05, HBA 3, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): Cc1ccc(-c2cnc(S)n2-c2ccccc2F)cc1
InChIKey: QDIUBSQFBVGNHN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 284.36, ALogP 4.28, HBA 3, HBD 1, PSA 17.82, QED 0.7
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OCCOc2ccccc2C)c1C
InChIKey: FGGMDJWJRPNTML-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.4, ALogP 3.35, HBA 5, HBD 1, PSA 77.62, QED 0.61
Compound (SMILES): Cc1cc(C)cc(NC(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1
InChIKey: BSOVYWUXBRCDOG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.88, ALogP 3.65, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): O=S(=O)(Cc1ccccc1Cl)CC(O)COc1ccccc1Cl
InChIKey: RJQWWHZYRBKVAY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.27, ALogP 3.35, HBA 4, HBD 1, PSA 63.6, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc(Cl)c2ccccc12)N1CCCC1
InChIKey: FPFZRYPVIPRVLO-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 295.79, ALogP 3.28, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(C2CCCCC2)CC1
InChIKey: QMKBNQSBQGDFHU-UHFFFAOYSA-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 477.4, ALogP 3.61, HBA 5, HBD 2, PSA 77.67, QED 0.64
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnc3onc(-c4ccc(F)cc4)c3c2)c1
InChIKey: LKXYQRHBORZNNI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.33, ALogP 4.27, HBA 5, HBD 1, PSA 76.22, QED 0.56
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C2CC=CCC2C(=O)O)nc1C
InChIKey: WGCWCSLPWMAEIY-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 338.39, ALogP 2.23, HBA 6, HBD 2, PSA 105.59, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)/C=C/c2cc([N+](=O)[O-])ccc2OC(F)F)cc1OC
InChIKey: CZSHUCICKLJSOJ-XBXARRHUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.36, ALogP 3.54, HBA 6, HBD 1, PSA 99.93, QED 0.39
Compound (SMILES): COc1ccc2nc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)sc2c1
InChIKey: JJRFMJXCZDFNLL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.43, ALogP 3.43, HBA 6, HBD 1, PSA 83.89, QED 0.75
Compound (SMILES): Cc1nn2c(-n3ccnc3C)c3c(nc2c1-c1ccccc1)CCC3
InChIKey: CECYGZSDOZSVJK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.41, ALogP 3.69, HBA 5, HBD 0, PSA 48.01, QED 0.56
Compound (SMILES): CC(C)N1CCN(Cc2ccc(OC3CCCC3)cc2)CC1CCO
InChIKey: DMBISELTKYZNPI-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 346.52, ALogP 3.29, HBA 4, HBD 1, PSA 35.94, QED 0.82
Compound (SMILES): COc1ccc(CN2CCCC(C(=O)c3ccc(Cl)cc3)C2)cc1Cn1cccn1
InChIKey: JBYLARROVLVBPI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.94, ALogP 4.69, HBA 5, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): O=C1C=C(O)CC(c2cc(F)ccc2F)C1n1cncn1
InChIKey: JAPNXZQVJCAXIF-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 291.26, ALogP 2.3, HBA 5, HBD 1, PSA 68.01, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)cc1
InChIKey: UMCYYFRGWPMPCO-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 416.5, ALogP 2.8, HBA 5, HBD 1, PSA 92.78, QED 0.78
Compound (SMILES): Cc1ccc(-n2c(C)nn(CC#N)c2=O)cc1
InChIKey: BZNVTMZPUWOKOC-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 228.25, ALogP 1.17, HBA 5, HBD 0, PSA 63.61, QED 0.77
Compound (SMILES): COCCn1c(C)cc(C2=NN=C(Nc3ccccc3)SC2)c1C
InChIKey: MHFCLIYPOZOCGJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.47, ALogP 3.67, HBA 6, HBD 1, PSA 50.91, QED 0.9
Compound (SMILES): COC(=O)C1CCCCN1C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1
InChIKey: VYASSZHMNFPYLM-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.47, ALogP 2.82, HBA 6, HBD 1, PSA 101.32, QED 0.6
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1
InChIKey: ZCHRWPUDSHETPY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 284.34, ALogP 2.02, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): CCC(C)Nc1nc(Cl)nc(NCCOc2ccccc2)n1
InChIKey: HBRNAWQGTBFUMO-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 321.81, ALogP 3.23, HBA 6, HBD 2, PSA 71.96, QED 0.73
Compound (SMILES): COc1ccccc1-n1c(=O)c2c3c(sc2n2c(SC(C)C)nnc12)CCC3
InChIKey: GZHUMHLOZUABAK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.54, ALogP 4.09, HBA 8, HBD 0, PSA 61.42, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: DCPQZEDTFBGXDX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.46, ALogP 3.64, HBA 6, HBD 0, PSA 58.56, QED 0.71
Compound (SMILES): CC(C)OC(=O)c1nnn(-c2nonc2N)c1CN1CCCCCC1
InChIKey: YJZLZQZNTOFYKQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.4, ALogP 1.17, HBA 10, HBD 1, PSA 125.19, QED 0.79
Compound (SMILES): Cc1cc(Nc2ccccc2N2CCOCC2)n2ncnc2n1
InChIKey: KJLAQAIKYLVRTQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 310.36, ALogP 2.01, HBA 7, HBD 1, PSA 67.58, QED 0.8
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1
InChIKey: GXZLZVJOOMGWOU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.47, ALogP 2.78, HBA 6, HBD 2, PSA 110.28, QED 0.62
Compound (SMILES): COc1ccc(-n2cnc3cc(NCc4ccccn4)ccc32)cc1
InChIKey: AWOASPZWSBGCON-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.39, ALogP 4.04, HBA 5, HBD 1, PSA 51.97, QED 0.6
Compound (SMILES): CCNC(=O)C12CCC(C)(C(=O)C1Br)C2(C)C
InChIKey: QUBGBAMKAQNKIG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.21, ALogP 2.28, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CNc1ccc2nc3ccccc3[n+](C)c2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CGKNQKTUUZILFY-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 14832 nM (pChEMBL 4.829999923706055)
Descriptors: MW 224.29, ALogP 2.25, HBA 2, HBD 1, PSA 28.8, QED 0.51
Compound (SMILES): Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)NC(C)CCc1ccco1
InChIKey: UTURPAUEBUIDJO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.54, ALogP 5.12, HBA 5, HBD 1, PSA 72.43, QED 0.41
Compound (SMILES): CCOc1cccc2sc(N(CCCN(C)C)C(=O)Cc3ccccc3)nc12.Cl
InChIKey: OPVNPNJCCRYEBG-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 397.54, ALogP 4.22, HBA 5, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): CC(C)CCn1nnnc1C(c1ccccc1)N1CCC(C(N)=O)CC1
InChIKey: GNLIJWXOLAWIKS-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 356.47, ALogP 2.01, HBA 6, HBD 1, PSA 89.93, QED 0.82
Compound (SMILES): COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)cc1
InChIKey: NJRHZQWQNMGUAC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.56, ALogP 2.41, HBA 6, HBD 2, PSA 107.35, QED 0.67
Compound (SMILES): CC(C)C(=O)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1
InChIKey: MLDSXJLFGSPORI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.75, ALogP 5.02, HBA 3, HBD 1, PSA 55.13, QED 0.67
Compound (SMILES): Cc1ccc(SCCNC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIKey: QGJMFZAMXDZHIX-IZZDOVSWSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.87, ALogP 4.57, HBA 2, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): Cc1ccc(/C(O)=C(/C([S-])=NCc2ccccc2)[n+]2ccccc2)cc1[N+](=O)[O-]
InChIKey: HAPAWQLYQMWGOJ-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 405.48, ALogP 4.22, HBA 5, HBD 1, PSA 79.61, QED 0.13
Compound (SMILES): CCCNCc1cc(Cl)c(OCC)c(Cl)c1.Cl
InChIKey: OYSWHLWXSSRDGK-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.18, ALogP 3.89, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1
InChIKey: VUHPUNZSLIWOLV-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 308.34, ALogP 3.33, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): Cc1ccc(N2CCN(CC(O)COc3cccc4ccccc34)CC2)cc1
InChIKey: LPYULKPFEZXRTH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.5, ALogP 3.71, HBA 4, HBD 1, PSA 35.94, QED 0.71
Compound (SMILES): CCSc1nnc(NC(=O)C2CCCN(S(=O)(=O)c3c[nH]cn3)C2)s1
InChIKey: ZXWPDNLQSQAFDV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.53, ALogP 1.41, HBA 8, HBD 2, PSA 120.94, QED 0.55
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2Cl)CC1
InChIKey: KRMPDWXANKFDBG-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 411.89, ALogP 4.4, HBA 4, HBD 1, PSA 65.79, QED 0.69
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2nc3c(cc2c1=O)CCCC3
InChIKey: GSKKAOQCKQEYKV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 408.53, ALogP 3.73, HBA 6, HBD 1, PSA 76.88, QED 0.51
Compound (SMILES): CNC(=O)CSc1nnnn1-c1cc(C)ccc1C
InChIKey: UUJVAZIMTPQBMJ-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 277.35, ALogP 1.12, HBA 6, HBD 1, PSA 72.7, QED 0.85
Compound (SMILES): O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)c1ccco1
InChIKey: RWHHAKAEJQYHJF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.34, ALogP 3.15, HBA 4, HBD 2, PSA 84.47, QED 0.73
Compound (SMILES): CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)C1=O
InChIKey: PZKFBAABKQQEKJ-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 363.42, ALogP 3.01, HBA 3, HBD 2, PSA 78.51, QED 0.8