lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1c(C)cc(S(=O)(=O)NCc2ccccn2)c(C)c1C
InChIKey: VFJKWQBHOFTTCM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.44, ALogP 2.88, HBA 4, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: YZYRGUGTXAWUEI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.36, ALogP 3.14, HBA 4, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): CSCCC(=O)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: DOFCEGCXQAIJTE-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 416.5, ALogP 2.78, HBA 7, HBD 1, PSA 85.69, QED 0.78
Compound (SMILES): Cc1ccc(O)c(-c2[nH]ncc2C(=O)c2ccc(Cl)cc2)c1
InChIKey: LFRVDQKLHNBCOD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 312.76, ALogP 3.98, HBA 3, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): O=C(O)c1oc2ccccc2c1CSCc1ccccc1
InChIKey: JWTQNYOHZGHMMU-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 298.36, ALogP 4.56, HBA 3, HBD 1, PSA 50.44, QED 0.75
Compound (SMILES): Cc1c(C(=O)Nc2nnc(C(F)(F)F)s2)oc2ccccc12
InChIKey: HGHLBIBEUKQKNI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 327.29, ALogP 3.86, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): COC(=O)c1c(NC(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)sc2c1CCCCC2
InChIKey: ROOPOPYIJHJXMW-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 469.56, ALogP 3.3, HBA 6, HBD 2, PSA 104.81, QED 0.37
Compound (SMILES): Oc1cc(-c2ccccc2)nc(N2CCCCC2)n1
InChIKey: ABCUIVDJIWPCLM-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 255.32, ALogP 2.84, HBA 4, HBD 1, PSA 49.25, QED 0.9
Compound (SMILES): Cc1c(C(=O)O)sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCCC(=O)O)cc3)nc(O)c12
InChIKey: YFEZAYSQXMJADK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 540.6, ALogP 2.28, HBA 10, HBD 5, PSA 195.88, QED 0.14
Compound (SMILES): COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccc(OC)c(OC)c1OC)=[N+]2C.[I-]
InChIKey: PQZCJYDTGRBUCS-RSGUCCNWSA-M
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.49, ALogP 4.22, HBA 5, HBD 0, PSA 57, QED 0.53
Compound (SMILES): CCCCn1c(CCC)nc([N+](=O)[O-])c1Sc1ccc(Cl)cn1
InChIKey: SIZYHHHDVIUWLX-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 354.86, ALogP 4.74, HBA 6, HBD 0, PSA 73.85, QED 0.51
Compound (SMILES): COc1ccccc1NC1=NC(N)=NC(c2ccc(Cl)cc2)N1
InChIKey: IBRLIXTUZIWJFZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.79, ALogP 2.73, HBA 6, HBD 3, PSA 84.03, QED 0.81
Compound (SMILES): Cc1ccc(OCC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)cc1
InChIKey: YAINJMVBNOIVLP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.55, ALogP 3.47, HBA 9, HBD 1, PSA 98.48, QED 0.34
Compound (SMILES): COc1ccc(CCNc2oc(-c3ccccc3OC)nc2C#N)cc1
InChIKey: IXFPNFLNBKWULR-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 349.39, ALogP 3.89, HBA 6, HBD 1, PSA 80.31, QED 0.7
Compound (SMILES): CC(C)NC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: DXGBRMMVMSHZOA-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 350.46, ALogP 3.73, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CC(C)CSc1ncnc2c1oc1nc3c(cc12)COC(C)(C)C3
InChIKey: XESXJIKWXUOSEL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.45, ALogP 4.37, HBA 6, HBD 0, PSA 61.04, QED 0.52
Compound (SMILES): C=CCn1c(COc2ccccc2)nnc1SCc1ccc(C#N)cc1
InChIKey: BKAUCIPDNSLOLO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.46, ALogP 4.21, HBA 6, HBD 0, PSA 63.73, QED 0.44
Compound (SMILES): CCOc1ccc(NC(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)cc1
InChIKey: PJOLYMNTLWHFHR-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 359.38, ALogP 1.76, HBA 6, HBD 1, PSA 90.93, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)c1
InChIKey: LOYYAFKLRZPFGR-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 453.52, ALogP 2.74, HBA 5, HBD 1, PSA 99.93, QED 0.64
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2ccccc2)n1-c1cccc(Cl)c1)Nc1ccccc1F
InChIKey: APSMTFIIPWZRMC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 495.97, ALogP 4.72, HBA 6, HBD 2, PSA 88.91, QED 0.35
Compound (SMILES): COc1cccc(C=O)c1OCCCOc1cccc2cccnc12
InChIKey: CALGLCJSAWODOR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.38, ALogP 3.9, HBA 5, HBD 0, PSA 57.65, QED 0.46
Compound (SMILES): Cc1ccc2oc(C(=O)N(C)Cc3ccc(C)o3)c(C)c2c1
InChIKey: GMOPVRCFWZXNJH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.35, ALogP 4.22, HBA 3, HBD 0, PSA 46.59, QED 0.73
Compound (SMILES): CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4C)cc3n2)c(C)c1
InChIKey: HRVYCWKAXHOEJW-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 427.55, ALogP 5.44, HBA 5, HBD 1, PSA 63.05, QED 0.44
Compound (SMILES): O=C(Cc1ccc(Br)cc1)Nc1ccc(Cl)cc1
InChIKey: OMOVDOWREQJBSZ-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 324.61, ALogP 4.28, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): O=C(NCCNc1ccccc1[N+](=O)[O-])c1ccccc1F
InChIKey: CKDSNYBMKOKIRU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 303.29, ALogP 2.58, HBA 4, HBD 2, PSA 84.27, QED 0.49
Compound (SMILES): COC(=O)c1ccc(NC(=S)NC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: BJBAGHGRFMECIR-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 395.44, ALogP 3.56, HBA 6, HBD 2, PSA 93.46, QED 0.52
Compound (SMILES): CSc1ccc(CNC(=O)C2Cc3cc(S(=O)(=O)N4CCCC4)ccc3N2C(C)=O)cc1
InChIKey: FERCPIXKDINJTG-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 473.62, ALogP 2.79, HBA 5, HBD 1, PSA 86.79, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(C)=O
InChIKey: SZUJJDLBXJCDNT-ZCNNSNEGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.55, ALogP 3.3, HBA 4, HBD 4, PSA 89.79, QED 0.3
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc3ccc(F)cc3s2)c1
InChIKey: ZZXOSCMOPBHOGQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 448.55, ALogP 3.54, HBA 6, HBD 1, PSA 82.61, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)CSCc1ccc(Br)cc1
InChIKey: NUGUPTNJCRIOMC-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 316.26, ALogP 3.6, HBA 2, HBD 1, PSA 29.1, QED 0.92
Compound (SMILES): COc1ccc(CN=C(S)Nc2ccccc2Cl)cc1
InChIKey: VCRGOWFJOUTHKL-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 306.82, ALogP 4.25, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: AWTPQIITHXOIHA-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5288 nM (pChEMBL 5.28000020980835)
Descriptors: MW 541.63, ALogP 2.65, HBA 9, HBD 3, PSA 156.59, QED 0.35
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1ccc(F)cc1
InChIKey: RNGGBGHMQHFNPX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 247.24, ALogP 3.15, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C(NC(=S)Nc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: GBUNKXLAABCGPL-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 383.48, ALogP 5.03, HBA 3, HBD 2, PSA 54.02, QED 0.49
Compound (SMILES): COCCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccc(Cl)cc1
InChIKey: ITYDSLDUEUPCJX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 432.93, ALogP 3.98, HBA 7, HBD 1, PSA 78.27, QED 0.52
Compound (SMILES): O=C(c1ccc(F)cc1Cl)N(Cc1ccco1)C1CCS(=O)(=O)C1
InChIKey: YDYQELIJZOJXKR-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 371.82, ALogP 2.9, HBA 4, HBD 0, PSA 67.59, QED 0.83
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(NC(C)=O)cc2)c2sccc23)cc1
InChIKey: SURCPSIQTNAGKI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.59, ALogP 4.44, HBA 9, HBD 2, PSA 118.35, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C(=O)N2CCOCCOCCOCC2)c2ccccc2)cc1
InChIKey: ADAIKZKWDUFAGY-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 462.57, ALogP 1.91, HBA 6, HBD 1, PSA 94.17, QED 0.73
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(C)cc3C)o2)sc(C)c1C
InChIKey: YFWRDCAHUDJHFO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.61, ALogP 4.88, HBA 9, HBD 2, PSA 106.35, QED 0.33
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)NCCN3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: ROVVYVHPFBDPLO-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 433.56, ALogP 2.91, HBA 6, HBD 1, PSA 74.5, QED 0.56
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCc3ccccc32)c1C
InChIKey: HULWOKMSVGXLQU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.38, ALogP 2.58, HBA 4, HBD 1, PSA 79.47, QED 0.69
Compound (SMILES): CC(C)Cn1c(S)nnc1-c1ccc(F)cc1
InChIKey: BXUHDWUDSFTTFL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.33, ALogP 3.03, HBA 4, HBD 1, PSA 30.71, QED 0.85
Compound (SMILES): CC(=O)c1cccc(NC(=O)COc2ccccc2C(=O)c2cc(C#N)c(=O)n(C3CCCCC3)c2)c1
InChIKey: GGATZUPRIYLRCM-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 497.55, ALogP 4.68, HBA 7, HBD 1, PSA 118.26, QED 0.45
Compound (SMILES): COc1ccc(OC)c2c(N3CC(C)OC(C)C3)cc(C(F)(F)F)nc12
InChIKey: IQAONXATWUITBO-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 370.37, ALogP 3.88, HBA 5, HBD 0, PSA 43.82, QED 0.82
Compound (SMILES): O=C(CCc1nc2cccnc2n1Cc1cccs1)Nc1cccc(C(F)(F)F)c1
InChIKey: GTFULTYOXDQURI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.46, ALogP 5.13, HBA 5, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): COc1ccc(-c2csc(/C(C#N)=C\c3cccc([N+](=O)[O-])c3)n2)cc1
InChIKey: HFWFNHXCJJPQEK-DHDCSXOGSA-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 363.4, ALogP 4.79, HBA 6, HBD 0, PSA 89.05, QED 0.37
Compound (SMILES): COc1ccc(-c2cn(CC3CCCCC3)nn2)cc1
InChIKey: YJODZNBXJMNBCV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.36, ALogP 3.53, HBA 4, HBD 0, PSA 39.94, QED 0.85
Compound (SMILES): CC(=O)NC1=NC(=O)/C(=C/N2CCOCC2)S1
InChIKey: UWYDGRMOCAXDLJ-VURMDHGXSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 255.3, ALogP -0.07, HBA 5, HBD 1, PSA 71, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)c1nc(-c2cccs2)oc1SCc1ccc(F)cc1
InChIKey: WSISSVDOLZGDTB-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 510.43, ALogP 6.43, HBA 6, HBD 0, PSA 60.17, QED 0.28
Compound (SMILES): CCn1c(=O)cc(SCC(=O)Nc2ccc(OC)c(OC)c2)c2ccccc21
InChIKey: KYRZRWBXYKBFAQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.48, ALogP 3.77, HBA 6, HBD 1, PSA 69.56, QED 0.61
Compound (SMILES): CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: DFQMWXJQYIWJNZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.49, ALogP 2.62, HBA 5, HBD 2, PSA 95.94, QED 0.74
Compound (SMILES): C=CCN1C(=O)C2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21
InChIKey: LMZYLBRLNPSKAL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 491.54, ALogP 2.58, HBA 7, HBD 1, PSA 103.53, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIKey: VJEBGZSKLHZBTI-JXMROGBWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 356.33, ALogP 2.8, HBA 6, HBD 1, PSA 107.77, QED 0.35
Compound (SMILES): CC1=CC(c2ccc(Cl)cc2)n2nc(NC(=O)c3ccccc3)nc2N1
InChIKey: IYQQPSBHAYRHNJ-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 365.82, ALogP 4.1, HBA 5, HBD 2, PSA 71.84, QED 0.73
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIKey: UUKFPUUJDGXFAW-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 338.34, ALogP 2.41, HBA 6, HBD 1, PSA 107.77, QED 0.64
Compound (SMILES): Cc1cc(C)c2nc(-c3ccco3)cc(C(=O)O)c2c1
InChIKey: NASQRPYCEFNUAQ-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 267.28, ALogP 3.81, HBA 3, HBD 1, PSA 63.33, QED 0.77
Compound (SMILES): CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1
InChIKey: IDGIAWPFNKXRAN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 402.49, ALogP 1.13, HBA 7, HBD 1, PSA 109.85, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccccn2)cc1
InChIKey: CEDKCTCJDIRMEK-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 385.42, ALogP 3.56, HBA 5, HBD 1, PSA 83.39, QED 0.68
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)OCC(=O)c2cccs2)cc1
InChIKey: HSMXPDXZLZMPPV-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 317.37, ALogP 3.14, HBA 5, HBD 1, PSA 72.47, QED 0.66
Compound (SMILES): COc1ccc(NC(S)=Nc2ccc3c[nH]nc3c2)cc1
InChIKey: KSEGEJQPZBZXLJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.37, ALogP 3.6, HBA 3, HBD 3, PSA 62.3, QED 0.39
Compound (SMILES): O=C(c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1)N1CCOCC1
InChIKey: SVDOJLYQFAISKN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.47, ALogP 2.85, HBA 4, HBD 1, PSA 67.87, QED 0.87
Compound (SMILES): Cc1noc(C)c1C(=O)NNc1cc(Cl)ccc1Cl
InChIKey: LKOACYVYDRQGOR-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 300.15, ALogP 3.36, HBA 4, HBD 2, PSA 67.16, QED 0.85
Compound (SMILES): COc1ccccc1C(=O)Nc1c(C(=O)N2CCN(C)CC2)oc2ccccc12
InChIKey: BIDNDUHADSCRNM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 393.44, ALogP 3.08, HBA 5, HBD 1, PSA 75.02, QED 0.74
Compound (SMILES): COc1ccc(N2CC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2=O)cc1
InChIKey: KUVUOEIEPFLZSK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 395.46, ALogP 2.52, HBA 5, HBD 1, PSA 71.11, QED 0.84
Compound (SMILES): CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)cc3)N3CCC[C@@]3(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: WBEWWMRMGIZCPU-CPNWZACFSA-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 448.52, ALogP 3.05, HBA 6, HBD 0, PSA 76.15, QED 0.52
Compound (SMILES): CCCCOc1ccc(CNC(=O)Cc2ccc(NC(=O)N3CCCCc4ccccc43)cc2)cc1
InChIKey: NCPQCGBQWYDZJL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 485.63, ALogP 6.1, HBA 3, HBD 2, PSA 70.67, QED 0.36
Compound (SMILES): COC(=O)c1cc(NC(=O)C2CCCO2)cc(C(=O)OC)c1
InChIKey: PFCZCPVSHGSOQJ-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 307.3, ALogP 1.38, HBA 6, HBD 1, PSA 90.93, QED 0.85
Compound (SMILES): CCn1c(C(=O)O)c(CC(=O)NC2CCCCCC2)c2ccccc21
InChIKey: UYUFAXZXBYMLLH-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 342.44, ALogP 3.74, HBA 3, HBD 2, PSA 71.33, QED 0.81
Compound (SMILES): Cc1ccc2nc(O)cc(C(=O)OC(C)C)c2c1
InChIKey: DHIQZSISNAEKKJ-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 245.28, ALogP 2.81, HBA 4, HBD 1, PSA 59.42, QED 0.83
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)c1
InChIKey: JXBQDCRFSSWLHF-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 370.45, ALogP 2.97, HBA 6, HBD 1, PSA 76.58, QED 0.87
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccccc1Sc1ccccc1
InChIKey: BCULEMHKRNILCL-DEOSSOPVSA-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 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 498.63, ALogP 4.32, HBA 6, HBD 2, PSA 101.57, QED 0.4
Compound (SMILES): Cc1ccccc1N=C(S)N(CCCN1CCOCC1)Cc1ccccn1
InChIKey: XDFWLOHIPWSPKE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.55, ALogP 3.53, HBA 4, HBD 1, PSA 40.96, QED 0.45
Compound (SMILES): O=C(Cc1cccc2ccccc12)NN1C(=O)CSC1=S
InChIKey: RSIDOXUMBDWXAP-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 316.41, ALogP 2.27, HBA 4, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1S(=O)(=O)c1cccc(Cl)c1
InChIKey: NWJGYGRBWMPRPV-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 301.71, ALogP 1.81, HBA 6, HBD 0, PSA 95.1, QED 0.64
Compound (SMILES): CC(C)(C)c1cc[n+](-c2[n-]c(=O)sc2C=O)cc1
InChIKey: ZBNSFRVBKKUTEC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.33, ALogP 1.45, HBA 3, HBD 0, PSA 52.12, QED 0.61
Compound (SMILES): O=C(CSc1ccccn1)Nc1ccc(Cl)cn1
InChIKey: PSEHMDSRNPZYGI-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 279.75, ALogP 2.86, HBA 4, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): COc1cc(NC(=O)c2ccccc2Cl)ccc1NC(=O)c1ccco1
InChIKey: GBYOETGNHQLNKM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 370.79, ALogP 4.45, HBA 4, HBD 2, PSA 80.57, QED 0.7
Compound (SMILES): CCc1ccccc1NC(=O)CNC(=O)CCc1nc(O)c2c3c(sc2n1)CCCC3
InChIKey: SVZNZLWPMSQRQQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.55, ALogP 3.53, HBA 6, HBD 3, PSA 104.21, QED 0.52
Compound (SMILES): Cc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)c2csnn2)C2CC2)c1
InChIKey: ALRSFVJXSPKAEP-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 398.53, ALogP 3.64, HBA 5, HBD 1, PSA 75.19, QED 0.81
Compound (SMILES): CCCNC(=O)Cn1nc(-c2ccc(C)c(C)c2)c2cnc3ccc(F)cc3c21
InChIKey: FFOKQESIKZHXSE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.46, ALogP 4.53, HBA 4, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): O=C(CN1C(=O)COc2ccc(Cl)cc21)N1CCc2ccccc21
InChIKey: TZZBYEXCCMADLX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 342.78, ALogP 2.65, HBA 3, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccncc1
InChIKey: RXNFXDKBTBJBIB-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 240.31, ALogP 2.44, HBA 2, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): COc1ccccc1OCCC(=O)OCC(=O)Nc1ccc(Br)cc1F
InChIKey: ZFTKNHYKPJMYDU-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 426.24, ALogP 3.55, HBA 5, HBD 1, PSA 73.86, QED 0.65
Compound (SMILES): CCc1cccc(CC)c1NC(=O)Cn1c(-c2ccccc2Cl)nc2ccccc21
InChIKey: OUZNWRBYLYXAAP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.94, ALogP 6.12, HBA 3, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1
InChIKey: IGHRTZWXWJQQTP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.48, ALogP 3.55, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: BFUYCBZDDJDIOZ-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 350.42, ALogP 3.39, HBA 4, HBD 1, PSA 65.41, QED 0.57
Compound (SMILES): COc1cc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCCCO)cc(OC)c1OC
InChIKey: VACMLFVFMCILIW-MOSHPQCFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 560.63, ALogP 1.59, HBA 9, HBD 3, PSA 148.43, QED 0.22
Compound (SMILES): CCOc1cccc(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)c1
InChIKey: MLDNPPVULZTXCG-GXDHUFHOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.38, ALogP 2.51, HBA 5, HBD 1, PSA 71.78, QED 0.53
Compound (SMILES): COc1ccc(N2CCN(C(c3nnnn3C3CCCC3)C(C)C)CC2)cc1
InChIKey: KTUZEYVVCYLITL-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 384.53, ALogP 3.32, HBA 7, HBD 0, PSA 59.31, QED 0.76
Compound (SMILES): CCN(CC)C(=O)Cn1cnc2sc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)c2c1=O
InChIKey: YGILZDWHMAOHQL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 525.63, ALogP 2.32, HBA 9, HBD 0, PSA 97.21, QED 0.47
Compound (SMILES): CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)Cc2ccc(Cl)cc2)CC1
InChIKey: FAGROCSYKSWHKY-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 420.34, ALogP 4.23, HBA 3, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): Cn1c(=O)c2c3c(sc2n2c(SCc4ccc5c(c4)OCO5)nnc12)COC(C)(C)C3
InChIKey: ZYTBEUGHAPRBHS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 456.55, ALogP 3.52, HBA 10, HBD 0, PSA 79.88, QED 0.44