lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCOCC(O)CCC(=O)NN
InChIKey: INDRGTVJJVKGCG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 218.3, ALogP 0.32, HBA 4, HBD 3, PSA 84.58, QED 0.23
Compound (SMILES): Cc1nnc(-c2ccco2)c2cn(-c3cccc(Br)c3)nc12
InChIKey: VEFGOQCPPLXOMH-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 355.2, ALogP 4.15, HBA 5, HBD 0, PSA 56.74, QED 0.54
Compound (SMILES): C=CCC(=O)N1CCCC(CO)(Cc2ccc(F)cc2F)C1
InChIKey: PCYJAFNIZBWRLN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.36, ALogP 2.68, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): COc1ccccc1NC(=O)Nc1sccc1-c1nc2ccccc2s1
InChIKey: XPRSZXMNSHROBI-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 381.48, ALogP 5.68, HBA 5, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)C1CC1
InChIKey: SVZFSSZUXNCTJN-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 252.32, ALogP 3.02, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): COc1ccc(CCNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1
InChIKey: VAYRZDQLJYAOMU-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 484.57, ALogP 3.27, HBA 6, HBD 1, PSA 94.17, QED 0.45
Compound (SMILES): CC1(C)Cc2nc(S)c(C#N)cc2CO1
InChIKey: AANBKZHRRDCEMS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.3, ALogP 2.09, HBA 4, HBD 1, PSA 45.91, QED 0.68
Compound (SMILES): Fc1ccc(C2=CCN(C(c3ccc(Cl)cc3)c3nnnn3Cc3ccccc3)CC2)cc1
InChIKey: QCQGISQRRBMJJS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 459.96, ALogP 5.39, HBA 5, HBD 0, PSA 46.84, QED 0.39
Compound (SMILES): O=C(NN=C(Cc1ccccc1)Cc1ccccc1)C1CC1
InChIKey: FKMOCBLDZRIROX-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 292.38, ALogP 3.35, HBA 2, HBD 1, PSA 41.46, QED 0.64
Compound (SMILES): COc1ccccc1NC(=O)c1ccc2nc(N3C(=O)CCC3=O)sc2c1
InChIKey: CBZWKEBPRUQDTD-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 381.41, ALogP 3.21, HBA 6, HBD 1, PSA 88.6, QED 0.7
Compound (SMILES): O=C(O)CSc1cc(C(=O)c2cc(F)ccc2O)cn2c(=O)c3c(-c4ccccc4)csc3nc12
InChIKey: IXYRAQRWNWECSO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 506.54, ALogP 4.83, HBA 8, HBD 2, PSA 108.97, QED 0.25
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)SC(C)C(=O)N3)CC1
InChIKey: CJDPDZDCFJYJSR-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 399.49, ALogP 1.58, HBA 6, HBD 1, PSA 96.02, QED 0.83
Compound (SMILES): O=C(NCc1ccco1)/C(=C/c1cccc(C(F)(F)F)c1)c1nc2ccccc2[nH]1
InChIKey: VINPCDGKFFXKCS-SFQUDFHCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 411.38, ALogP 5.03, HBA 3, HBD 2, PSA 70.92, QED 0.45
Compound (SMILES): CCOc1c2ccc(C(=O)NCCCCc3ccccc3)cc2nn1CC
InChIKey: YBLXIFUJHMLOES-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 365.48, ALogP 4.21, HBA 4, HBD 1, PSA 56.15, QED 0.58
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)C2(CCC3(CC2)OCCO3)C2CC3(CC=C12)OCCO3
InChIKey: QGVWZGDFFYTLES-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.46, ALogP 2.15, HBA 8, HBD 1, PSA 134.31, QED 0.64
Compound (SMILES): CCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)ccc1O
InChIKey: NAOWWTZJJXCZQM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 559.62, ALogP 3.61, HBA 9, HBD 2, PSA 128.04, QED 0.29
Compound (SMILES): COCCCN=C(S)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1
InChIKey: ROABQAIEIZPSNE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.54, ALogP 2.03, HBA 8, HBD 3, PSA 124.03, QED 0.22
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NNC(=O)c1ccccc1C(=O)O
InChIKey: PVKFXHAAWIJXME-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 348.74, ALogP 1.88, HBA 4, HBD 3, PSA 104.73, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1
InChIKey: BIMXMVBHQHPLHW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 412.47, ALogP 2.25, HBA 5, HBD 0, PSA 87.9, QED 0.66
Compound (SMILES): Nc1ncc(-n2cncn2)c(-c2ccccc2)n1
InChIKey: KMSMPFAZCACHGL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 238.25, ALogP 1.31, HBA 6, HBD 1, PSA 82.51, QED 0.73
Compound (SMILES): O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCCC1
InChIKey: NMSVMZREQJGTQU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.37, ALogP 3.54, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Clc1ccc(OCc2n[nH]c(-c3ccccn3)n2)cc1
InChIKey: SFVHGAPJVQGNSZ-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 286.72, ALogP 3.1, HBA 4, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: XHLGFRBZBADZCF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.44, ALogP 4.26, HBA 2, HBD 2, PSA 65.2, QED 0.59
Compound (SMILES): COc1cc(OC)cc(C(=O)NCCn2ccc3ccccc32)c1
InChIKey: LOXDHOJUAUZHFB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.38, ALogP 3.09, HBA 4, HBD 1, PSA 52.49, QED 0.76
Compound (SMILES): CCOc1ccc(C(C)=O)cc1COC(=O)C(C)NC1=NS(=O)(=O)c2ccccc21
InChIKey: JGBNDZBFLADNSK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.48, ALogP 2.46, HBA 7, HBD 1, PSA 111.13, QED 0.53
Compound (SMILES): COc1cccc(OC)c1NC(=O)Cn1nc(C)c2ccccc2c1=O
InChIKey: MSVYCDAHNLQAAI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.38, ALogP 2.36, HBA 6, HBD 1, PSA 82.45, QED 0.76
Compound (SMILES): O=C(CCc1nnc(C2CCCCC2)o1)N1CCN(Cc2ccccc2)CC1
InChIKey: GJUVRFLMOWODMF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.51, ALogP 3.39, HBA 5, HBD 0, PSA 62.47, QED 0.77
Compound (SMILES): Cc1ccccc1CSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1
InChIKey: GEQZUGVEWZCNAX-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 391.54, ALogP 4.91, HBA 6, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): CC(=O)C(Cc1ccc(Cl)nc1)(Cc1ccc(Cl)nc1)C(C)=O
InChIKey: OKSGHLHTZFNHCC-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 351.23, ALogP 3.73, HBA 4, HBD 0, PSA 59.92, QED 0.59
Compound (SMILES): O=C(NCCCO)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: HTRHYOOVUFKSIL-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 302.33, ALogP 0.77, HBA 5, HBD 3, PSA 91.56, QED 0.73
Compound (SMILES): CCOc1ccc(N/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1
InChIKey: LCSYFOZCNXRSGP-PDGQHHTCSA-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 379.42, ALogP 3.28, HBA 5, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): C=CCn1c(SCc2cccc3ccccc23)nnc1-c1cccnc1
InChIKey: HBAYHWNVGIWBDA-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 358.47, ALogP 4.97, HBA 5, HBD 0, PSA 43.6, QED 0.36
Compound (SMILES): Cc1cc(=O)n2nc(N3CCC(C(=O)Nc4cccc(Cl)c4C)CC3)sc2n1
InChIKey: IXMFHEWWIKJECA-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 417.92, ALogP 3.28, HBA 7, HBD 1, PSA 79.6, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc3[nH]c(C)cc3c2)cc1
InChIKey: VSGHVOJBOGEZFJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.44, ALogP 2.91, HBA 3, HBD 3, PSA 91.06, QED 0.66
Compound (SMILES): CC(C)N1C(=O)CCN(C=O)c2ccccc21
InChIKey: QMTTXFBBPMSSRB-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 232.28, ALogP 1.79, HBA 2, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): CCOc1cc(C(=O)N2CCN(c3ccccn3)CC2)cc(OCC)c1OCC
InChIKey: KFUAKVXYJSPVEL-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 399.49, ALogP 3.24, HBA 6, HBD 0, PSA 64.13, QED 0.68
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)NCc2cccc(C)n2)no1
InChIKey: QJHQJRUTLSWCDT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.45, ALogP 3.61, HBA 6, HBD 1, PSA 77.25, QED 0.64
Compound (SMILES): N#CCCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)CCO2
InChIKey: UVBKTJBCXBXKFI-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 321.38, ALogP 3.57, HBA 3, HBD 1, PSA 65.36, QED 0.92
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1
InChIKey: ILDYVSBUCGWJHT-CAPFRKAQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 496.59, ALogP 2.86, HBA 7, HBD 1, PSA 111.97, QED 0.46
Compound (SMILES): NC(=O)c1ccc(-c2ncc(-c3ccccc3)o2)cc1
InChIKey: NLPLVUBYNFRJNT-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 264.28, ALogP 3.11, HBA 3, HBD 1, PSA 69.12, QED 0.79
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1
InChIKey: HGWIHWXUBKDSCF-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 497.6, ALogP 4.57, HBA 9, HBD 1, PSA 103.43, QED 0.21
Compound (SMILES): C/C(Cl)=C\CNC(C)c1ccccc1.Cl
InChIKey: GCHHISACAREYQA-VRTOBVRTSA-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 209.72, ALogP 3.48, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Oc1nc2cc(NC(S)=Nc3ccc(F)cc3)ccc2[nH]1
InChIKey: MQVVYEBYOMPHRY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.33, ALogP 3.44, HBA 3, HBD 4, PSA 73.3, QED 0.33
Compound (SMILES): C[N+]1(CCNC(=O)C=NO)CCCCC1.[I-]
InChIKey: RSJQDPPJDXVECB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 214.29, ALogP 0.19, HBA 3, HBD 2, PSA 61.69, QED 0.3
Compound (SMILES): Cc1oc(C)c2c(=O)ccc3c(c12)OC(N)=C(C#N)C3c1ccccc1
InChIKey: MXUJAKDFMUGPHN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.37, ALogP 3.63, HBA 5, HBD 1, PSA 89.25, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)no1
InChIKey: YPKUSSVTPLQXIX-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 387.23, ALogP 4.58, HBA 4, HBD 1, PSA 64.36, QED 0.7
Compound (SMILES): COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CC(=O)N1CCCC1)c1ccc2c(c1)OCO2
InChIKey: TVEPKCACBQNJDB-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 527.57, ALogP 5.35, HBA 7, HBD 0, PSA 87.44, QED 0.3
Compound (SMILES): COCCNC(=O)c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1
InChIKey: XHUCBQYJMYJDOF-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 385.45, ALogP 2.41, HBA 5, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): Cc1c2cnn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c(C)n1Cc1ccccc1F
InChIKey: FYHZLCUOFARWGN-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 472.44, ALogP 4.66, HBA 5, HBD 1, PSA 68.92, QED 0.43
Compound (SMILES): CCC1CCCCN1C(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1
InChIKey: MIOPEGLZQSMOPA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 353.25, ALogP 5.05, HBA 3, HBD 0, PSA 46.34, QED 0.78
Compound (SMILES): CC(C)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1
InChIKey: YKSQLLHFUDYIRZ-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 463.51, ALogP 3.98, HBA 6, HBD 1, PSA 106.61, QED 0.45
Compound (SMILES): CN(c1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])C1CCCCC1
InChIKey: JZYGOFZPUNRPHI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.42, ALogP 2.84, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): Cc1ccc(CCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)o1
InChIKey: FIEONRLHPMMOSG-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 308.72, ALogP 3.72, HBA 4, HBD 1, PSA 85.38, QED 0.67
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc2c[nH]nc2c1
InChIKey: HBHXBYUWZKEAAS-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.33, ALogP 2.1, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): Cc1cc(C(=O)N2CC(C)CC(C)C2)n(-c2ccccc2)n1
InChIKey: RWIRGSKAJADDSB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.4, ALogP 3.3, HBA 3, HBD 0, PSA 38.13, QED 0.85
Compound (SMILES): CC1(C)Cc2ccccc2-c2nc(NCCCO)n(-c3ccccc3)c(=O)c21
InChIKey: GMBXJHKUUSJCNF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.47, ALogP 3.53, HBA 5, HBD 2, PSA 67.15, QED 0.67
Compound (SMILES): Cc1ccccc1-c1nc(CN2CCC(C(=O)NCc3cccs3)CC2)c(C)o1
InChIKey: NXZLJTFLRZWHEZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.56, ALogP 4.55, HBA 5, HBD 1, PSA 58.37, QED 0.65
Compound (SMILES): COc1ccc(CNC(=O)Cn2nc(-c3ccc4c(c3)OCCO4)ccc2=O)cc1
InChIKey: DAXBFPAGLAEIMA-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 407.43, ALogP 2.01, HBA 7, HBD 1, PSA 91.68, QED 0.67
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)NCc3ccccc3)nc2c1
InChIKey: ULMDMQMPGBQEQE-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 433.56, ALogP 3.27, HBA 6, HBD 1, PSA 92.51, QED 0.52
Compound (SMILES): COc1ccc(N2CCN(c3nccs3)CC2)cc1
InChIKey: VICUOWZABAUJIF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 275.38, ALogP 2.48, HBA 5, HBD 0, PSA 28.6, QED 0.86
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccccc4Cl)CC3)cc21
InChIKey: YZVIRISNWADVOU-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 516.98, ALogP 3.35, HBA 6, HBD 2, PSA 94.88, QED 0.51
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)NC1CCCC1
InChIKey: SKYQLJVIYFBBRR-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 288.4, ALogP 1.26, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): NNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: BBOIQLJMHNAMRL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.36, ALogP 1.51, HBA 4, HBD 3, PSA 93.45, QED 0.43
Compound (SMILES): CCOC(=O)Cn1c(=O)c2c(nc(N3CCOCC3)n2C)n(C)c1=O
InChIKey: GXHBBVOBKJURCM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.36, ALogP -1.17, HBA 10, HBD 0, PSA 100.59, QED 0.64
Compound (SMILES): O=C(Nc1cnc2c(Cl)cccc2c1O)N1CCN(c2ccccn2)CC1
InChIKey: PUDLMCVJMSNJTF-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 383.84, ALogP 3.34, HBA 5, HBD 2, PSA 81.59, QED 0.71
Compound (SMILES): COCc1ccc(C(=O)NC2CCCN(Cc3ccccc3F)C2)o1
InChIKey: BTAJWRKJSRDMLA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 346.4, ALogP 2.96, HBA 4, HBD 1, PSA 54.71, QED 0.87
Compound (SMILES): COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)ccc2NC1(C)C
InChIKey: YSEKLCDNLDWBCX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 563.68, ALogP 3.99, HBA 12, HBD 1, PSA 117.23, QED 0.42
Compound (SMILES): CCN(CCCNC(=O)CCNC(=O)Cn1cnc2ccccc2c1=O)c1cccc(C)c1
InChIKey: PZBNLOJGTHGNNZ-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 449.56, ALogP 2.24, HBA 6, HBD 2, PSA 96.33, QED 0.44
Compound (SMILES): CCOc1ncccc1C(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: CLDWKCPIBUCFLU-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 339.4, ALogP 2.08, HBA 4, HBD 0, PSA 62.74, QED 0.86
Compound (SMILES): COc1ccc(CN(C)C(=O)c2ccc(Oc3ccccc3)cc2)cc1F
InChIKey: QWSHNXSCVRIPCJ-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 365.4, ALogP 4.9, HBA 3, HBD 0, PSA 38.77, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)C1CN(C)CCC1N2CC(=O)N(C)c1ccccc1
InChIKey: ZELVKWOOZROPCQ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 349.48, ALogP 3.27, HBA 3, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): COc1ccc2cc(C(c3nnnn3Cc3ccccc3)N3CCCCCC3)c(O)nc2c1
InChIKey: BYYUZGUAGYIVFW-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 444.54, ALogP 3.95, HBA 8, HBD 1, PSA 89.19, QED 0.48
Compound (SMILES): Cc1cc(C)c(OCCCCN2CCC(C)CC2)c(Br)c1
InChIKey: DSRUNNBBZOHHPD-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 354.33, ALogP 4.96, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): O=C(c1cc(-c2ccc(O)cc2)on1)N1CCN(c2ccccc2)CC1
InChIKey: AZEHUOYTJYTVTJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.39, ALogP 3.01, HBA 5, HBD 1, PSA 69.81, QED 0.79
Compound (SMILES): COc1ccc(CN2C(=O)CN=C2Nc2cccc(C)c2C)cc1.Cl
InChIKey: WALCSNZHMSKDRY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.4, ALogP 3.12, HBA 4, HBD 1, PSA 53.93, QED 0.94
Compound (SMILES): COC(=O)C(NC(C)=O)(Nc1cccc(C)n1)C(F)(F)F
InChIKey: FHVAHBPXDAKACK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.26, ALogP 1.37, HBA 5, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): CN(C)C1=C(C#N)C(c2ccccc2)=NP(N(C)C)(N(C)C)=N1
InChIKey: SEMLPCMAHIOFQO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.38, ALogP 2.86, HBA 6, HBD 0, PSA 58.23, QED 0.8
Compound (SMILES): CCc1ccc(C(=O)NC(CCSC)C(=O)OC)cc1
InChIKey: VDOITQPDRSEOGY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.4, ALogP 2.27, HBA 4, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): CN(C)c1ccc(P(=S)(N(C)C)N(C)C)cc1
InChIKey: ROBXJYUGRBIHRB-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 271.37, ALogP 1.81, HBA 2, HBD 0, PSA 9.72, QED 0.77
Compound (SMILES): COc1cccc(NC(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: FVRZDBIJEYNQIN-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 284.32, ALogP 2.91, HBA 3, HBD 2, PSA 67.43, QED 0.91
Compound (SMILES): Cc1cc(C(=O)NCCCN2CCOCC2)n(-c2ccccc2)n1
InChIKey: CGFLZKVDUVCDKT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.42, ALogP 1.63, HBA 5, HBD 1, PSA 59.39, QED 0.82
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIKey: OAQUVBXVNCESJR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.51, ALogP 2.1, HBA 7, HBD 1, PSA 92.65, QED 0.71
Compound (SMILES): COc1ccc(C2CC(=O)c3sc(N)nc3C2)cc1
InChIKey: LNZPFNUBYQIFIC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.35, ALogP 2.65, HBA 5, HBD 1, PSA 65.21, QED 0.91
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(C)CC1
InChIKey: WGGXFVUWTMJXTA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.37, ALogP 1.18, HBA 6, HBD 1, PSA 87.95, QED 0.62
Compound (SMILES): O=C(/C=C/Nc1ccccc1)c1ccc(Oc2ncccn2)cc1
InChIKey: NXYRSULAPVFPOB-SDNWHVSQSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.35, ALogP 4.08, HBA 5, HBD 1, PSA 64.11, QED 0.55
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2ccccc2)CC1
InChIKey: ZHKKULATKFKMDJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 370.4, ALogP 3.22, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): OC(CNCCc1ccc(C(F)(F)F)cc1)COc1ccc2ccccc2c1
InChIKey: ZVBOWQHDIGYEQB-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 389.42, ALogP 4.43, HBA 3, HBD 2, PSA 41.49, QED 0.56
Compound (SMILES): COc1ccc(NC(S)=NNC(=O)c2cccnc2)cc1OC
InChIKey: SBKWCYAQAZYHBG-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 332.39, ALogP 2.14, HBA 5, HBD 3, PSA 84.84, QED 0.34
Compound (SMILES): O=S(=O)(c1cccc(-c2nnc(SC(F)F)n2-c2ccccc2)c1)N1CCCCC1
InChIKey: XVZUMTVNSZCMCF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.54, ALogP 4.42, HBA 6, HBD 0, PSA 68.09, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIKey: JYNZQTJYBGSYMC-SFHVURJKSA-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 458.49, ALogP 1.91, HBA 7, HBD 1, PSA 119.08, QED 0.52
Compound (SMILES): CCOC(=O)c1c(N=C(S)N2CCCCC2)sc2c1CCN(C(=O)OCC)C2
InChIKey: OQPVBCGGPSUTIR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.58, ALogP 3.84, HBA 6, HBD 1, PSA 71.44, QED 0.34
Compound (SMILES): COc1cc2[nH]c(=S)n(Cc3ccc(C)o3)c(=O)c2cc1OC
InChIKey: HXHASLBAMYKNQY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.38, ALogP 3.03, HBA 6, HBD 1, PSA 69.39, QED 0.74
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@@H]1c1ccccc1
InChIKey: FDYGHGSMMUXHRI-MRXNPFEDSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 326.35, ALogP 2.99, HBA 4, HBD 1, PSA 71.78, QED 0.88
Compound (SMILES): CCNC(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O
InChIKey: XQBQLKIOFIJGDV-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 417.47, ALogP 1.59, HBA 7, HBD 1, PSA 90.92, QED 0.49
Compound (SMILES): O=C(NNC(=O)c1csc(-c2cnccc2C(F)(F)F)n1)c1ccc(C(F)(F)F)cc1
InChIKey: KPFYARMDYPGUOM-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 460.36, ALogP 4.32, HBA 5, HBD 2, PSA 83.98, QED 0.45
Compound (SMILES): Cc1nc2c(Br)c(C)nn2c2c1CCC2
InChIKey: GXHZUTNIDJRSGZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 266.14, ALogP 2.6, HBA 3, HBD 0, PSA 30.19, QED 0.73
Compound (SMILES): O=C(O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: FGLQAKJRFPNIJT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 267.71, ALogP 2.28, HBA 2, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): CCC(C(=O)NCCN1CCOCC1)n1nc(C)n2c(cc3sccc32)c1=O
InChIKey: SRRBSXYMEFBCME-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.51, ALogP 1.42, HBA 8, HBD 1, PSA 80.87, QED 0.67