lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(C)CCCNC(=O)C1CC(=O)N(Cc2ccc(OC)cc2)C1
InChIKey: UYYNVRPTZVISMQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 375.51, ALogP 2.28, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])o3)C2=O)cc1
InChIKey: DENKAGNNYVMEJL-XYOKQWHBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.28, ALogP 2.16, HBA 6, HBD 1, PSA 122.76, QED 0.39
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)sc(C(=O)N(C)C)c1C
InChIKey: MKNXWHGPDGQXLS-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 589.1, ALogP 4.67, HBA 10, HBD 1, PSA 123.74, QED 0.17
Compound (SMILES): CCSc1ccccc1C(=O)n1nnc2ccccc21
InChIKey: PAADVYQHTJOJPN-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: PUBCHEM_BIOASSAY: Complement C1s ELISA. (Class of assay: confirmatory) [Related pubchem assays: 538, 787 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 283.36, ALogP 3.23, HBA 5, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): CN1CCN(c2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])CC1
InChIKey: PDBUGXHXHZRWFY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 376.44, ALogP 2.15, HBA 6, HBD 1, PSA 95.79, QED 0.63
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)NCCCn1ccnc1
InChIKey: UAHLBWQMNABBMZ-PTNGSMBKSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 370.43, ALogP 2.13, HBA 6, HBD 1, PSA 84.3, QED 0.6
Compound (SMILES): O=C(Nc1cc2c3c(c1)C1CCCC1CN3CC1CCCC21)c1ccc([N+](=O)[O-])cc1
InChIKey: DVVOTUXKOYRRNA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.51, ALogP 5.45, HBA 4, HBD 1, PSA 75.48, QED 0.53
Compound (SMILES): CCCn1nnnc1SCC(=O)c1ccc(NC(C)=O)cc1
InChIKey: RTPGZPXZJQPQAG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.39, ALogP 2.02, HBA 7, HBD 1, PSA 89.77, QED 0.62
Compound (SMILES): COc1ccc2c(c1)NC(=O)CC(c1ccccc1)=N2
InChIKey: QETBUEAWBCRBJW-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 266.3, ALogP 3.16, HBA 3, HBD 1, PSA 50.69, QED 0.91
Compound (SMILES): C=CCn1c(S)nnc1-c1cccc(OC)c1
InChIKey: YGIKBVVKFOTEBF-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 247.32, ALogP 2.43, HBA 5, HBD 1, PSA 39.94, QED 0.67
Compound (SMILES): O=C(COc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1)c1ccc(F)cc1
InChIKey: CHOOMIWGGHJKOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.36, ALogP 4.25, HBA 5, HBD 1, PSA 98.54, QED 0.37
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)OC(=O)c2cc(Br)c(Br)s2)c(C)c1
InChIKey: DSEFAPUTVZWKEC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.2, ALogP 5.38, HBA 4, HBD 1, PSA 55.4, QED 0.6
Compound (SMILES): Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1CCOCC1
InChIKey: XKBXEYDSUPODHQ-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 356.44, ALogP 0.92, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): Cc1nnc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3F)n2C)s1
InChIKey: SMGOWDYUBLAKPZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.48, ALogP 2.03, HBA 9, HBD 2, PSA 114.69, QED 0.56
Compound (SMILES): Cc1ccc(SCC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1
InChIKey: LYDIMBYXENDLMY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.48, ALogP 5.27, HBA 3, HBD 2, PSA 57.78, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: QIVGOYSRTFQHEX-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 491.53, ALogP 3.86, HBA 9, HBD 1, PSA 100.91, QED 0.31
Compound (SMILES): CCCCCCCCc1n[nH]c(S)n1
InChIKey: OTAAOINHVFMIDG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 213.35, ALogP 3, HBA 3, HBD 2, PSA 41.57, QED 0.54
Compound (SMILES): CCOc1ccc(-c2nnn(CC(=O)Nc3ccccc3OC)n2)cc1OCC
InChIKey: ZQHPPAHNWHYOBT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 397.44, ALogP 2.78, HBA 8, HBD 1, PSA 100.39, QED 0.59
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCCC1
InChIKey: XMEGRSLAYKPQQY-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 370.5, ALogP 3.71, HBA 6, HBD 0, PSA 51.02, QED 0.64
Compound (SMILES): COc1cc(S(=O)(=O)N2CCCCCC2)ccc1-n1cnnn1
InChIKey: IANQVUKPSLMWSM-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 337.41, ALogP 1.24, HBA 7, HBD 0, PSA 90.21, QED 0.83
Compound (SMILES): Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc2nonc2c1
InChIKey: UDGSDDAXDADULA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.83, ALogP 3.96, HBA 7, HBD 0, PSA 69.63, QED 0.51
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Cl
InChIKey: MCIYTWUZSATDKT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.79, ALogP 3.53, HBA 4, HBD 1, PSA 71.95, QED 0.78
Compound (SMILES): Cc1nnc2c(SC(C)C)nc3ccccc3n12
InChIKey: RJVVPDRNYMDWMF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 258.35, ALogP 3.09, HBA 5, HBD 0, PSA 43.08, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3nsnc3c2)c(C)c1
InChIKey: YTTYGGDZCVUNEG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 283.36, ALogP 3.56, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)n1
InChIKey: CHNIQWINVIPUAO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 485.03, ALogP 3.68, HBA 7, HBD 1, PSA 101.49, QED 0.47
Compound (SMILES): COc1ccc(C(=O)NC(NC(=O)c2ccc(OC)cc2)c2ccccc2F)cc1
InChIKey: GNAPJYMJFLLOPZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.43, ALogP 3.7, HBA 4, HBD 2, PSA 76.66, QED 0.58
Compound (SMILES): O=Cc1sc(Nc2ccccc2)nc1Cl
InChIKey: DASSFVQGPUWYCE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.7, ALogP 3.35, HBA 4, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): COc1ccc2[nH]c(C(=O)O)c(NS(=O)(=O)c3ccc(C)cc3C)c2c1
InChIKey: KUUWYZFPAGBCKG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 374.42, ALogP 3.29, HBA 4, HBD 3, PSA 108.49, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)CSc2nnnn2C2CC3C=CC2C3)cc1
InChIKey: FGQLRTRSYCXMCD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.44, ALogP 2.55, HBA 7, HBD 1, PSA 81.93, QED 0.63
Compound (SMILES): CC1CCCCC1NC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: CZPSTNVWNRKCJZ-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 417.58, ALogP 3.51, HBA 4, HBD 1, PSA 71.41, QED 0.78
Compound (SMILES): [O-][n+]1ccccc1SCc1nc(O)c2ccccc2n1
InChIKey: WLJLEABTKSYUHI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 285.33, ALogP 2.26, HBA 5, HBD 1, PSA 72.95, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2)cc1
InChIKey: RTIGXTMUJBJOON-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.51, ALogP 1.86, HBA 5, HBD 1, PSA 110.01, QED 0.75
Compound (SMILES): CC(c1ccccc1)n1c(S)nnc1-c1ccc(Cl)cc1
InChIKey: JHAWAUUVCWMSHB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.83, ALogP 4.5, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1
InChIKey: HJGVCHLVULDOQL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 438.46, ALogP -0.98, HBA 10, HBD 1, PSA 150.77, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)Cc1nc(CSc2nnc(C3CCCCC3)n2N)cs1
InChIKey: SFUJUZUCUIPIHN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.61, ALogP 4.28, HBA 8, HBD 2, PSA 98.72, QED 0.42
Compound (SMILES): O=C(CN(CCc1ccccc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCC1CCCO1
InChIKey: CSMNWXXWRFQOSX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 477.56, ALogP 1.47, HBA 5, HBD 2, PSA 104.81, QED 0.51
Compound (SMILES): CCC(=O)N(Cc1cc2cc(C)c(C)cc2nc1O)C1CCCCC1
InChIKey: CLIVPRNDEYEJQQ-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 340.47, ALogP 4.63, HBA 3, HBD 1, PSA 53.43, QED 0.88
Compound (SMILES): Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCCCN2CCCC2=O)o1
InChIKey: HFPHMTMWKRITSG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.52, ALogP 2.45, HBA 5, HBD 1, PSA 96.69, QED 0.63
Compound (SMILES): COc1ccc(Cl)cc1-n1c(C)cc(C=O)c1C
InChIKey: UBXXBRHGVNDRHQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.72, ALogP 3.57, HBA 3, HBD 0, PSA 31.23, QED 0.79
Compound (SMILES): O=C(Nc1ccc(F)cc1)C(=O)c1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: ONJTZVXDJCRNID-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.27, ALogP 2.74, HBA 5, HBD 3, PSA 125.33, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: AYONYHVJUMSQDN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.8, ALogP 3.79, HBA 4, HBD 2, PSA 80.57, QED 0.81
Compound (SMILES): CCn1c(C)[n+](CC)c2cc(S(=O)(=O)NC)ccc21.[I-]
InChIKey: VOOLZMGPUKSSAN-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 282.39, ALogP 1.19, HBA 3, HBD 1, PSA 54.98, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)NCCc2ccc(Cl)cc2)cc1
InChIKey: YMWFWLJQZMPDQV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 365.88, ALogP 3.17, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): COc1ccc(COCC(O)CN2CCC(C(N)=O)CC2)cc1OC
InChIKey: FEYNTRYXHMEGAI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.43, ALogP 0.78, HBA 6, HBD 2, PSA 94.25, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(N)N(c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C(=O)C1
InChIKey: PBPKOFNBQXOQIN-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 429.88, ALogP 0.83, HBA 7, HBD 1, PSA 119.24, QED 0.69
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2[S+]3[O-])CC1
InChIKey: GYOMZMSOINRJJU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 494.02, ALogP 4.05, HBA 4, HBD 0, PSA 66.92, QED 0.52
Compound (SMILES): CC(C)CN1CCN(Cc2cccn2-c2cccnc2)CC1CCO
InChIKey: HYAQTXRROLAUOM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.49, ALogP 2.4, HBA 5, HBD 1, PSA 44.53, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)C(C)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BQPZNIDHYIJAQA-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 377.47, ALogP 1.14, HBA 5, HBD 3, PSA 110.52, QED 0.64
Compound (SMILES): COc1ccc2c(c1)CC/C(=C/c1ccco1)C2=O
InChIKey: DSQUEWQBEMJORZ-BENRWUELSA-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 254.28, ALogP 3.5, HBA 3, HBD 0, PSA 39.44, QED 0.77
Compound (SMILES): CCc1sc(C(=O)Nc2ccccc2N2CCOCC2)cc1C
InChIKey: ZSWPXMPCNITMAP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.45, ALogP 3.71, HBA 4, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): COc1ccccc1Oc1c(C)oc2c(CN3CCOCC3)c(O)ccc2c1=O
InChIKey: YKTZPZUXDKGYON-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 397.43, ALogP 3.44, HBA 7, HBD 1, PSA 81.37, QED 0.71
Compound (SMILES): O=C(c1ccc(Cl)nc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: IIBQMNPUMYJOFA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 365.84, ALogP 1.88, HBA 4, HBD 0, PSA 70.58, QED 0.78
Compound (SMILES): Cc1ccc(NC(S)=Nc2ccc3c[nH]nc3c2)cc1
InChIKey: QQLNYPYBEOSBSO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 282.37, ALogP 3.9, HBA 2, HBD 3, PSA 53.07, QED 0.38
Compound (SMILES): CCS(=O)(=O)N1CCN(C2CCC(C)CC2)CC1.O=C(O)C(=O)O
InChIKey: ZKYIPYXPCBWQHN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 274.43, ALogP 1.53, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): Cc1cc2cc(OCC(=O)O)ccc2n1C
InChIKey: REAUDJIOJPUNBG-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 219.24, ALogP 1.95, HBA 3, HBD 1, PSA 51.46, QED 0.86
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)NCc4ccccn4)cc23)c1
InChIKey: ZCXNBIFNYDXBBK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.46, ALogP 3.64, HBA 6, HBD 1, PSA 69.04, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)NCC2CCCN(Cc3ccc(F)cc3)C2)cc1
InChIKey: SJRPABQRKFKLQZ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 392.5, ALogP 3.02, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): NC(=O)SCC(=O)Nc1ccccc1C(=O)O
InChIKey: NWUAPELPCMQTDN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.27, ALogP 1.14, HBA 4, HBD 3, PSA 109.49, QED 0.75
Compound (SMILES): CCn1c(SCC(=O)N2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: YNMYNZAFTKSUOW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 380.47, ALogP -0.68, HBA 9, HBD 0, PSA 85.37, QED 0.65
Compound (SMILES): Cc1cc(O)nc(SCc2nc3ccccc3n2Cc2ccccc2)n1
InChIKey: BMJMRZMZAXIQBU-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 362.46, ALogP 4.18, HBA 6, HBD 1, PSA 63.83, QED 0.43
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: QFCPPPAWFPSYKN-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 381.43, ALogP 2.33, HBA 5, HBD 1, PSA 71.11, QED 0.88
Compound (SMILES): O=c1c2c3c(sc2nc2n1CCC2)CCCCC3
InChIKey: QFCQWIHMPJWSGI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 260.36, ALogP 2.67, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: RVNVBPMAPWNNBM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.59, ALogP 2.58, HBA 5, HBD 2, PSA 115.89, QED 0.62
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCc1c(C)[nH]c2ccccc12
InChIKey: BUTTXGBFLRVHJZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 373.43, ALogP 3.21, HBA 4, HBD 2, PSA 105.1, QED 0.51
Compound (SMILES): COc1ccc(C(CCO)N2Cc3ccccc3C2=O)cc1
InChIKey: JIUVFZOWGDDDAZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.35, ALogP 2.77, HBA 3, HBD 1, PSA 49.77, QED 0.92
Compound (SMILES): O=C(c1cc(COc2ccc(F)c(F)c2)on1)N1CCN(C2CCCCC2)C(=O)C1
InChIKey: RDSXGNGLHUGCTJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 419.43, ALogP 3.15, HBA 5, HBD 0, PSA 75.88, QED 0.74
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1COc1cccc(C)c1
InChIKey: WZHFSVKLECIXPE-VQHVLOKHSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.34, ALogP 3.68, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): CC1(C)Cc2c(C#N)c(SCCOc3ccccc3)nc(N3CCOCC3)c2CO1
InChIKey: VEHUXZJCQVAXBE-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 425.55, ALogP 3.81, HBA 7, HBD 0, PSA 67.61, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)cc1
InChIKey: NBAAOQKGSHGZHQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 419.47, ALogP 2.88, HBA 8, HBD 2, PSA 114.17, QED 0.46
Compound (SMILES): COC(=O)c1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5cc(C)ccc5C)CC4)nc32)cc1
InChIKey: CZAZYPUTLSHAMP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 536.61, ALogP 2.95, HBA 10, HBD 1, PSA 140.4, QED 0.37
Compound (SMILES): CCOC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: JPXIIKXNJVQOJA-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 390.46, ALogP 2.4, HBA 5, HBD 1, PSA 92.78, QED 0.7
Compound (SMILES): C/C(Cl)=C\Cn1c(Nc2ccc(C)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: AGPXDKZLKIFABY-FMIVXFBMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.84, ALogP 2.63, HBA 7, HBD 1, PSA 73.85, QED 0.76
Compound (SMILES): CCc1nc(CN(C)C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)no1
InChIKey: OEERQCBIFADTGJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.44, ALogP 2.21, HBA 5, HBD 0, PSA 79.54, QED 0.73
Compound (SMILES): COc1cccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccnc2)c1OC
InChIKey: NJLHMMFSBDAMBF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 425.36, ALogP 2.2, HBA 6, HBD 3, PSA 109.78, QED 0.63
Compound (SMILES): COc1ccc(CCNC(=O)CSc2ccc(-c3ccco3)nn2)cc1OC
InChIKey: IQKUDSFMQJYTGY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.47, ALogP 3.2, HBA 7, HBD 1, PSA 86.48, QED 0.55
Compound (SMILES): CCCCOc1[nH]cnc2c3ccccc3nc1-2
InChIKey: SXTFRJHIQBGQEV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 241.29, ALogP 3.24, HBA 3, HBD 1, PSA 50.8, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)CC1
InChIKey: UKRUTNWWHDVLLA-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 463.62, ALogP 4.19, HBA 4, HBD 0, PSA 53.09, QED 0.68
Compound (SMILES): CNC(=S)N(CCc1c(C)[nH]c2ccc(OC)cc12)Cc1cccnc1
InChIKey: KEAVEYGBYCKAMZ-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 368.51, ALogP 3.43, HBA 3, HBD 2, PSA 53.18, QED 0.65
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: XBYIURBZCISFOJ-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 392.91, ALogP 3.06, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1ccco1
InChIKey: CFENZAQTXHOLFI-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 354.82, ALogP 5.46, HBA 4, HBD 1, PSA 55.13, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: QXPLTVAEUPLTJT-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 492.62, ALogP 5.57, HBA 4, HBD 2, PSA 92.34, QED 0.35
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2cccs2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: FAMKTXRFSGOAAK-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 470.55, ALogP 5.14, HBA 6, HBD 1, PSA 87.79, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccnc2)C3=O)cc1
InChIKey: GYIDEMIYLSMCMO-JAIQZWGSSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.42, ALogP 3.47, HBA 7, HBD 0, PSA 91.79, QED 0.47
Compound (SMILES): CCn1c(SCC(=O)n2c(C)c(C)c3ccccc32)nnc1-c1ccco1
InChIKey: VZVJKBVCESNBSY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.47, ALogP 4.56, HBA 7, HBD 0, PSA 65.85, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)s1
InChIKey: NKKCXBGEIIUTCG-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 348.43, ALogP 4.79, HBA 4, HBD 1, PSA 55.13, QED 0.58
Compound (SMILES): CC(=O)N1CC(=O)N(c2ccccc2)C1=O
InChIKey: FKJCEETZQTXSHE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 218.21, ALogP 1, HBA 3, HBD 0, PSA 57.69, QED 0.66
Compound (SMILES): CC(C)CCNC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2cccs2)n1
InChIKey: CZMWCORXKCJLBZ-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 470.56, ALogP 2.32, HBA 9, HBD 1, PSA 111.47, QED 0.48
Compound (SMILES): CCNc1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1
InChIKey: VWVMRMAAZOCHJJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 3.61, HBA 7, HBD 1, PSA 66.41, QED 0.7
Compound (SMILES): O=C(Cc1coc2cc3c(cc12)CCC3)NC1CCCCCCC1
InChIKey: TVQBDABJTMQKMM-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 325.45, ALogP 4.69, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): Nc1c(-c2ccc(Cl)cc2)cnn1-c1ccccc1
InChIKey: WOYVLOFPDMZNNW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 269.74, ALogP 3.77, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): COc1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1
InChIKey: ZGNWKRLGYCHTLT-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 426.49, ALogP 3.54, HBA 5, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): CN(Cc1ccccc1)C(=C(Cl)Cl)/C(=C1/NCCN1C)[N+](=O)[O-]
InChIKey: RRMWCFQMKNEBAM-FYWRMAATSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.24, ALogP 2.75, HBA 5, HBD 1, PSA 61.65, QED 0.65