lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(SCC(=O)NC2CCCC2)nnc1-c1ccco1
InChIKey: AECKSNUSLORBEQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.39, ALogP 2.23, HBA 6, HBD 1, PSA 72.95, QED 0.86
Compound (SMILES): Cc1ccc(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: FSTBUPXNHWRBDP-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 389.52, ALogP 2.72, HBA 5, HBD 0, PSA 54.78, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(/C=C/c2nc3ccccc3o2)cc1
InChIKey: MODPAIGKYOSDMX-DHZHZOJOSA-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 278.31, ALogP 3.96, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1
InChIKey: DHJUSINVCFVYOA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 527.56, ALogP 2.49, HBA 9, HBD 2, PSA 142.03, QED 0.32
Compound (SMILES): Cc1nc(N2CCOCC2)c2c(C)c(C(=O)Nc3ccc(F)cc3F)sc2n1
InChIKey: LQVHYLGZCLNDBX-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 404.44, ALogP 3.68, HBA 6, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): COc1ccccc1-n1c(S)nnc1-c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: JBCVEFQXRQHWTG-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 367.41, ALogP 3.76, HBA 6, HBD 2, PSA 68.62, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)COC(=O)c2nc3nccc(C)n3n2)c1
InChIKey: DVQCECWAXMVAEC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 341.33, ALogP 1.24, HBA 8, HBD 1, PSA 107.71, QED 0.7
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccccc3)cs2)cc1
InChIKey: WQTNWWULNLTMIX-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 281.34, ALogP 4.18, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): COc1ccc(OCCSc2nnc(Cc3cccc4ccccc34)n2N)cc1
InChIKey: GBTIFVLOHCIYJH-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 406.51, ALogP 3.92, HBA 7, HBD 1, PSA 75.19, QED 0.27
Compound (SMILES): COc1cccc(C2CC(C(F)(F)F)n3nc(C(=O)NCc4cccnc4)cc3N2)c1
InChIKey: ZOTOPTLUAUYXAV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 431.42, ALogP 3.88, HBA 6, HBD 2, PSA 81.07, QED 0.64
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1
InChIKey: RTPVLFGZZXYNPA-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 348.42, ALogP 2.41, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NC1CCS(=O)(=O)C1
InChIKey: GQOQLEZOSRDUPJ-VOTSOKGWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 486.38, ALogP 2.41, HBA 7, HBD 1, PSA 107.36, QED 0.48
Compound (SMILES): CCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2
InChIKey: JYHWSOXEZYHUSR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.41, ALogP 3.02, HBA 5, HBD 2, PSA 85.89, QED 0.76
Compound (SMILES): COc1ccc(C)cc1NC(=O)COCC(=O)O
InChIKey: RDCJZTJFJFMDRY-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 253.25, ALogP 1.04, HBA 4, HBD 2, PSA 84.86, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(C2=NN=C(Nc3cccc(S(=O)(=O)N(C)C)c3)SC2)cc1
InChIKey: FRWUUIXIPUZZSW-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 431.54, ALogP 2.81, HBA 7, HBD 2, PSA 103.23, QED 0.76
Compound (SMILES): COC(C(=O)Nc1ccnn1C1CCN(Cc2ccc(CO)o2)CC1)c1ccccc1
InChIKey: LLPKYNIGIUNOGF-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 424.5, ALogP 3.13, HBA 7, HBD 2, PSA 92.76, QED 0.58
Compound (SMILES): COc1cc(OC)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1OC
InChIKey: RVKFHQUOVGYSQJ-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 444.47, ALogP 2.56, HBA 8, HBD 2, PSA 128.74, QED 0.54
Compound (SMILES): COc1ccc(CN(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1
InChIKey: FYOQHKHRLNRXEU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 468.55, ALogP 2.44, HBA 6, HBD 2, PSA 109.86, QED 0.52
Compound (SMILES): COc1ccccc1NC(=O)c1nnn(CC(=O)Nc2ccccc2)c1N
InChIKey: ACSZYWJZEOEJLO-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 366.38, ALogP 1.76, HBA 7, HBD 3, PSA 124.16, QED 0.61
Compound (SMILES): Cc1ccc(C2(C(F)(F)F)N=C3Sc4cc(C)ccc4N3C(=O)N2)cc1
InChIKey: ZIKIEHYMGHUZPY-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 377.39, ALogP 4.71, HBA 3, HBD 1, PSA 44.7, QED 0.78
Compound (SMILES): N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1
InChIKey: HDVUAGRUGJCLIM-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 443.44, ALogP 2.84, HBA 7, HBD 2, PSA 105.39, QED 0.41
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)o1
InChIKey: GVLKLQBYJLVOJH-BQYQJAHWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.43, ALogP 2.26, HBA 5, HBD 1, PSA 88.85, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2nc(-c3ccccc3)oc2C)cc1
InChIKey: ZIXIHEVTHKOSGY-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 335.36, ALogP 3.86, HBA 4, HBD 2, PSA 84.23, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1F
InChIKey: DOTMILNGTPIIMY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.34, ALogP 2.56, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(COc3ccccc3)nc3ccccc23)c1C
InChIKey: HGNYAQJRJXYXJA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.55, ALogP 5.56, HBA 5, HBD 1, PSA 64.11, QED 0.31
Compound (SMILES): COc1ccccc1N(CC(=O)Nc1ccccc1C)S(C)(=O)=O
InChIKey: NBVFGKHOCWLPHS-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 348.42, ALogP 2.41, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)cc1[N+](=O)[O-]
InChIKey: KDONUWGBYDUKLB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.44, ALogP 4.81, HBA 5, HBD 2, PSA 110.57, QED 0.42
Compound (SMILES): COc1ccc(Cl)cc1N(CC(=O)N1CCCCC1)S(C)(=O)=O
InChIKey: JPSMBTWVXQMLFG-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 360.86, ALogP 2.13, HBA 4, HBD 0, PSA 66.92, QED 0.81
Compound (SMILES): O=C(O)Cn1nnnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: XGWCZYKFHIPZIU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 377.3, ALogP 1.39, HBA 8, HBD 2, PSA 119.23, QED 0.69
Compound (SMILES): O=C1c2ccccc2CN1CCSC(=S)N1CCSCC1
InChIKey: XNCMLHWNCRWLSZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 338.52, ALogP 2.71, HBA 4, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccc(O)cc1
InChIKey: LCLXIBQGTCSGBQ-GUSDSWBTSA-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 380.43, ALogP 3.62, HBA 5, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): COc1ccc(C2=NOC(C(=O)Nc3ccc(C)cc3)C2)cc1OC
InChIKey: UOLVMVHBQGMZDW-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.38, ALogP 3.14, HBA 5, HBD 1, PSA 69.15, QED 0.91
Compound (SMILES): CC1(C)Cc2nc3sc4c(SCC(=O)NC(c5ccccc5)c5ccccc5)ncnc4c3cc2CO1
InChIKey: PCDDKDSEZWDMLC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 526.69, ALogP 6.09, HBA 7, HBD 1, PSA 77, QED 0.21
Compound (SMILES): CC(C)CCNC(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1
InChIKey: QTWUJJRNOKOWNY-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 340.43, ALogP 3.24, HBA 4, HBD 2, PSA 83.81, QED 0.66
Compound (SMILES): CCc1nc(NCCC(C)C)c(C#N)c2c1CCCC2
InChIKey: BXFBZVYWFSEXCS-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 271.41, ALogP 3.85, HBA 3, HBD 1, PSA 48.71, QED 0.88
Compound (SMILES): CCN(C(=O)c1cc2c(O)nc3ccc(C)cc3c2s1)c1ccc(OC)cc1
InChIKey: DIUXTPNNDFVWAT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 392.48, ALogP 5.14, HBA 5, HBD 1, PSA 62.66, QED 0.52
Compound (SMILES): CC(=O)c1ccccc1OCCCCN1CCCCC1.O=C(O)C(=O)O
InChIKey: STYJDANSGKEXDK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.39, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)N3CCCCCC3)cc12
InChIKey: JOGWHDSFGXCBJM-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 397.59, ALogP 3.87, HBA 4, HBD 1, PSA 34.64, QED 0.78
Compound (SMILES): O=C(COC(=O)Cc1ccccc1F)Nc1ccc(SC(F)F)cc1
InChIKey: UIYSWMPVFYORSM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 369.36, ALogP 3.86, HBA 4, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): CC(=O)Cc1ccc(OC(C)C)cc1
InChIKey: HBMPUJYWIFQALP-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 192.26, ALogP 2.61, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): CCCNC(=O)Cn1c2ccccc2c2nc(=O)cc(C)n21
InChIKey: XNDUYDDVISQTTM-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 298.35, ALogP 1.48, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): Cl.O=C(CCN1CCCCC1)c1ccccc1
InChIKey: XIROGEVVNHGHFZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 217.31, ALogP 2.75, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CNc1ccccc1O2
InChIKey: GJLQJZJURLIBTR-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 242.23, ALogP 3.31, HBA 4, HBD 1, PSA 64.4, QED 0.62
Compound (SMILES): O=C1C=C(NNC(=O)c2ccncc2)CC(c2ccccc2)C1
InChIKey: UNIWTKDLPRNLBR-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 307.35, ALogP 2.35, HBA 4, HBD 2, PSA 71.09, QED 0.85
Compound (SMILES): CN(C)C(=O)c1ccc(-n2cccn2)nc1
InChIKey: OAGCWZGXDGLLDW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 216.24, ALogP 0.97, HBA 4, HBD 0, PSA 51.02, QED 0.75
Compound (SMILES): COc1cccc(CNc2ccc(N3CCC(C)CC3)cc2)c1OC
InChIKey: MATSUFORSCSJSR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.47, ALogP 4.55, HBA 4, HBD 1, PSA 33.73, QED 0.84
Compound (SMILES): CCN(CC)CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3.Cl
InChIKey: MCHYGIGVEVOHOJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.43, ALogP 1.72, HBA 5, HBD 2, PSA 74.57, QED 0.84
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2Cl)n1)NCc1ccc2c(c1)OCO2
InChIKey: PVJWGJLBIAMWDM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.78, ALogP 2.04, HBA 7, HBD 1, PSA 91.16, QED 0.74
Compound (SMILES): COc1cccc(-c2coc3c(C)c4oc(=O)c(CCC(=O)O)c(C)c4cc23)c1
InChIKey: LOUFPKWYPZGJBT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.41, ALogP 4.85, HBA 5, HBD 1, PSA 89.88, QED 0.49
Compound (SMILES): O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)Nc1cc(F)ccc1F
InChIKey: YWPUWRQNNIMLBA-SFHVURJKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.46, ALogP 3.55, HBA 5, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: CRHOSTMLBFPCJJ-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 434.85, ALogP 5.26, HBA 3, HBD 1, PSA 48.47, QED 0.6
Compound (SMILES): COCC(C)NC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1
InChIKey: RZVXNZQDCDSEMS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 377.87, ALogP 3.28, HBA 5, HBD 1, PSA 77.25, QED 0.76
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C2(CCCCC2)C(C#N)=C(S)N1
InChIKey: JUTVYLYWKQBDJI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.46, ALogP 4.12, HBA 4, HBD 3, PSA 64.92, QED 0.71
Compound (SMILES): COc1cccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIKey: OFTNHCLAOWEQIG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.33, ALogP 2.23, HBA 6, HBD 1, PSA 118.85, QED 0.47
Compound (SMILES): O=C(c1csc2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: ONQYXJNDMVJGBK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.32, ALogP 5.17, HBA 3, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): COc1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1
InChIKey: BJECUPMXYARYIK-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 11169 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.4, ALogP 3.02, HBA 6, HBD 1, PSA 68.45, QED 0.8
Compound (SMILES): C=CCOn1c(=O)c(-c2ccccc2)[n+]([O-])c2ccccc21
InChIKey: DWAJIUMVUHRJGT-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 294.31, ALogP 1.92, HBA 4, HBD 0, PSA 58.17, QED 0.42
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)SC1=S
InChIKey: DHUZZZSRYGMFNN-MHWRWJLKSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.47, ALogP 3.55, HBA 5, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)Nc1cccc2ccccc12
InChIKey: RAHAFXDDITXLFD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.39, ALogP 4.03, HBA 5, HBD 1, PSA 90.06, QED 0.57
Compound (SMILES): CCc1noc(C)c1C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1
InChIKey: GJGKXTOKIGYDGX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.27, ALogP 5.23, HBA 5, HBD 1, PSA 68.02, QED 0.67
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2CC)s1
InChIKey: WRPDJHBJFOEXGF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 437.98, ALogP 3.71, HBA 9, HBD 2, PSA 97.62, QED 0.49
Compound (SMILES): O=C(NNc1cccc(Cl)n1)Nc1cccc(Cl)c1
InChIKey: JBCWBPURUUAZSK-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 297.15, ALogP 3.54, HBA 3, HBD 3, PSA 66.05, QED 0.6
Compound (SMILES): Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)NC(C)C)cc2)n1C
InChIKey: CLUQSFWCGFILSO-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 351.47, ALogP 2.29, HBA 5, HBD 1, PSA 73.1, QED 0.9
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)c(F)c1
InChIKey: INNDRVMXGJBJEG-QPJJXVBHSA-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 332.33, ALogP 3.45, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)N1CCOCC1
InChIKey: GNGRYCWSWHFJCW-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 288.3, ALogP 0.53, HBA 4, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): CC(C)CC(NC(=O)C1CCCCC1)C(=O)N1CCN(c2ccccn2)CC1
InChIKey: BLBPPZUNNFDYST-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 386.54, ALogP 2.84, HBA 4, HBD 1, PSA 65.54, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)c1
InChIKey: IJHGXCWLIPZSQM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.88, ALogP 3.66, HBA 5, HBD 1, PSA 89.02, QED 0.66
Compound (SMILES): CN1C(=O)N(C)C(=O)C2(Sc3ccccc3C2=O)C1=O
InChIKey: AOJMVFZSESQXSW-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 290.3, ALogP 0.76, HBA 5, HBD 0, PSA 74.76, QED 0.66
Compound (SMILES): Cc1c(C(=O)/C=C/c2cccs2)oc2ccc(F)cc12
InChIKey: UWFVQQDZCDAGAY-AATRIKPKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 4.84, HBA 3, HBD 0, PSA 30.21, QED 0.51
Compound (SMILES): O=C(NNC(=S)NC1CCCCC1)c1sc2ccccc2c1Cl
InChIKey: YPWYSWNEUPTTHB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 367.93, ALogP 4, HBA 3, HBD 3, PSA 53.16, QED 0.55
Compound (SMILES): CS(=O)(=O)N(C(=O)NC(=O)NC1CCS(=O)(=O)C1)C1CCCCC1
InChIKey: YMICPFGCUUFKJP-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 381.48, ALogP 0.19, HBA 6, HBD 2, PSA 129.72, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)c1n[nH]cc1[N+](=O)[O-]
InChIKey: NDNHDCHGOIFCAK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 232.2, ALogP 1.57, HBA 4, HBD 2, PSA 100.92, QED 0.62
Compound (SMILES): CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1c[nH]c2ccccc12
InChIKey: XIKAAKSNEMQNJO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.54, ALogP 4.52, HBA 5, HBD 1, PSA 66.81, QED 0.49
Compound (SMILES): O=S(=O)(NCc1ccco1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: ATEUKZKUIZSWNZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.48, ALogP 1.93, HBA 5, HBD 1, PSA 96.69, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCCO1
InChIKey: LEESMVDILZIQFY-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.46, ALogP 1.99, HBA 5, HBD 1, PSA 84.94, QED 0.86
Compound (SMILES): CCOC(=O)CC1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CC(C)C)C1=O
InChIKey: XFSWQDMQTVRYQO-WQRHYEAKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 543.67, ALogP 2.12, HBA 10, HBD 1, PSA 113.32, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3nonc3c2)cc1
InChIKey: LLKILUXXKBMVGS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.28, ALogP 2.88, HBA 5, HBD 2, PSA 89.28, QED 0.77
Compound (SMILES): COCc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)ccc1O
InChIKey: SKYMJVIQJBPWSN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.41, ALogP 1.72, HBA 8, HBD 3, PSA 129.67, QED 0.39
Compound (SMILES): CCn1nc(C)c(CNC(=O)CC2C(=O)NCCN2CC(C)C)c1C
InChIKey: NFEUEYJQKKKUCW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.48, ALogP 0.98, HBA 5, HBD 2, PSA 79.26, QED 0.77
Compound (SMILES): CCc1c(C)nc2ccc(Br)cc2c1Cl
InChIKey: MIKLUCIWYBHFAU-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 284.58, ALogP 4.52, HBA 1, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): Cc1ccc(N2C(=O)CS(=O)(=O)CC2=O)cc1
InChIKey: KRLPZQXBFVBOQF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 253.28, ALogP 0.28, HBA 4, HBD 0, PSA 71.52, QED 0.67
Compound (SMILES): O=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(Br)o1
InChIKey: URXREQCUJFTCEI-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 417.24, ALogP 4.52, HBA 6, HBD 1, PSA 85.34, QED 0.5
Compound (SMILES): CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1C2c1ccc(C)cc1
InChIKey: WAATZNBFXLCSHV-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 367.47, ALogP 4.82, HBA 6, HBD 2, PSA 78.6, QED 0.6
Compound (SMILES): COC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1
InChIKey: YZFMRJXHYVRLEA-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 367.45, ALogP 2.76, HBA 6, HBD 1, PSA 81.7, QED 0.6
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)CC2)cc1
InChIKey: DMMIROFPPDSWRQ-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 501.62, ALogP 3.33, HBA 4, HBD 0, PSA 78, QED 0.63
Compound (SMILES): COC(=O)C1(C)CCc2cc(OC)ccc2C1=O
InChIKey: FOZAWFOWYOKRCG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 248.28, ALogP 2, HBA 4, HBD 0, PSA 52.6, QED 0.59
Compound (SMILES): Cc1ccc2c([N+](=O)[O-])c(C)ccc2n1
InChIKey: ZWAMWICAXFZCII-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 202.21, ALogP 2.76, HBA 3, HBD 0, PSA 56.03, QED 0.53
Compound (SMILES): Cc1ccc(CNC(=O)C2CCC(=O)N(CCc3ccc(Cl)cc3)C2)cc1
InChIKey: NBKHKSNNFNZZTJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.91, ALogP 3.75, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): O=P(CCC(F)(F)F)(CCC(F)(F)F)CCC(F)(F)F
InChIKey: VFVMURMCRDXIGP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.15, ALogP 5.21, HBA 1, HBD 0, PSA 17.07, QED 0.48
Compound (SMILES): Cc1cc(SCC(=O)Nc2cccnc2Cl)nc2ccccc12
InChIKey: IUZYRUMKEQCNIK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.84, ALogP 4.32, HBA 4, HBD 1, PSA 54.88, QED 0.57
Compound (SMILES): C=CCOc1ccc(CNn2cnnc2S)cc1OCC
InChIKey: PKVJRZMJHFTSSW-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 306.39, ALogP 2.27, HBA 7, HBD 2, PSA 61.2, QED 0.58
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1
InChIKey: HKRNFCAGBKRKKF-JWGURIENSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 539.04, ALogP 5.01, HBA 6, HBD 3, PSA 117.26, QED 0.27
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)oc3ccccc34)n2C)c(Cl)c1
InChIKey: OHKARYAEYYDBQJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.96, ALogP 6.07, HBA 6, HBD 1, PSA 72.95, QED 0.32
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(C(S)=Nc2ccc(F)cc2)CC1
InChIKey: LOERDRAJGKDDBC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.49, ALogP 2.55, HBA 3, HBD 2, PSA 61.93, QED 0.49