lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2nc(Br)c3c(c2c1)OC(CBr)C3
InChIKey: MWUYARNFAOQTSV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.05, ALogP 4, HBA 2, HBD 0, PSA 22.12, QED 0.57
Compound (SMILES): COc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCCCCC3)c3nnnn3c2c1
InChIKey: VOYWJDXDEQDPDG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 447.55, ALogP 3.35, HBA 10, HBD 0, PSA 99.15, QED 0.46
Compound (SMILES): CN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccccc1
InChIKey: GCKOBORPWDKQFQ-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 381.48, ALogP 3.52, HBA 4, HBD 0, PSA 35.91, QED 0.75
Compound (SMILES): O=C(NN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O)c1ccccc1
InChIKey: SFBZTOORZNQQMW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.48, ALogP 4.07, HBA 3, HBD 1, PSA 66.48, QED 0.51
Compound (SMILES): COc1ccc2nc(C)cc(Nc3cccc(C(=O)O)c3)c2c1
InChIKey: HIIKTNLDOPHXLM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.34, ALogP 3.99, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c([N+](=O)[O-])n1
InChIKey: NHMRDQLJHCOUIU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 470.89, ALogP 1.99, HBA 8, HBD 1, PSA 140.97, QED 0.48
Compound (SMILES): c1ccc(-n2ncc3c2ncn2nc(-c4ccco4)nc32)cc1
InChIKey: LOZLCYKNQREUGG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 302.3, ALogP 2.72, HBA 7, HBD 0, PSA 74.04, QED 0.5
Compound (SMILES): COCCCNC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccco1
InChIKey: WRCIUWKMYPDWHH-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of Hsp70. (Class of assay: confirmatory) [Related pubchem assays: 583 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.47, ALogP 2.15, HBA 5, HBD 2, PSA 97.64, QED 0.62
Compound (SMILES): Cc1occc1C(=O)NCc1ccccc1F
InChIKey: LEXSMDWCVADUNA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 233.24, ALogP 2.66, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): CC(=O)c1cccc(NC(=O)CN2CCc3cc4c(cc3C2C)OCCCO4)c1
InChIKey: KTXSHSBMTMNEQH-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 394.47, ALogP 3.61, HBA 5, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): COCCN(C(S)=Nc1ccc(OC)cc1)C1CCN(C(C)=O)CC1
InChIKey: LGRGYVPCGFKOEG-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 365.5, ALogP 2.57, HBA 4, HBD 1, PSA 54.37, QED 0.48
Compound (SMILES): O=c1oc2ccccc2cc1-c1csc(NN=C2CCCC2)n1
InChIKey: SXHHQYKEDCRGGT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.39, ALogP 4.26, HBA 6, HBD 1, PSA 67.49, QED 0.58
Compound (SMILES): O=C(O)c1ccccc1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: OGRFDILVSOTYEZ-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. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.35, ALogP 3.31, HBA 2, HBD 1, PSA 57.61, QED 0.95
Compound (SMILES): Cc1ccc(NNC(=O)c2ccno2)cc1Cl
InChIKey: SXGOUNMLGQODFL-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 251.67, ALogP 2.39, HBA 4, HBD 2, PSA 67.16, QED 0.82
Compound (SMILES): O=S(=O)(c1cc(Cl)ccc1Cl)N1CC2CCCN2c2ccc(C(F)(F)F)cc21
InChIKey: RZVFCIWLSOLYKR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.3, ALogP 5.19, HBA 3, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): O=c1cc(CN2CCN(c3ccccc3O)CC2)nc2sccn12
InChIKey: OVPROCQEQSMKSD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.42, ALogP 1.78, HBA 7, HBD 1, PSA 61.08, QED 0.79
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)C1=COCCO1
InChIKey: HMPOQWNLRNEACZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.28, ALogP 0.04, HBA 6, HBD 2, PSA 102.96, QED 0.71
Compound (SMILES): CC(C)NC(=O)C1CCN(C2CCN(CC3CC=CCC3)CC2)CC1
InChIKey: BKIMWRYGDAGIDD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 347.55, ALogP 3.04, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): CCCN1CCN(C(=O)c2ccccc2-c2nc3ccccc3s2)CC1
InChIKey: CHQXNPVEBQOTJA-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 365.5, ALogP 4.13, HBA 4, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): O=C(Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1)c1ccc(Cl)cc1Cl
InChIKey: OUCHQVYPFQHKNF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 485.31, ALogP 6.57, HBA 7, HBD 1, PSA 111.16, QED 0.23
Compound (SMILES): O=S(=O)(CCSc1nc2ccccc2s1)c1nc2ccccc2s1
InChIKey: ZSZDJBRRIXFOTD-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 392.55, ALogP 4.47, HBA 7, HBD 0, PSA 59.92, QED 0.47
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: MSPPVASSRHGLHL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 415.4, ALogP 2.09, HBA 7, HBD 1, PSA 120.24, QED 0.54
Compound (SMILES): CCN1CCN(C(=O)C2CCN(Cc3cc(Cl)ccc3O)CC2)CC1.O=C(O)C(=O)O
InChIKey: ZSEKLHDOKUWOJZ-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 365.91, ALogP 2.42, HBA 4, HBD 1, PSA 47.02, QED 0.89
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)NC2CCCCC2)nc1-c1ccccc1
InChIKey: ZSGLLXABAVYSMG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 3.26, HBA 6, HBD 2, PSA 98.9, QED 0.62
Compound (SMILES): CC(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: OKNYZIGDRLPEEJ-MNOVXSKESA-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 175.23, ALogP 1.68, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): O=S1(=O)N=C(N2CCc3ccccc3C2)c2ccccc21
InChIKey: KCDKTCSCZMJQDS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.37, ALogP 2.19, HBA 3, HBD 0, PSA 49.74, QED 0.75
Compound (SMILES): CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](C2CC2)[C@H]1CCCO
InChIKey: RZSLEXUHXSIRRI-DBXWQHBBSA-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 359.47, ALogP 2.99, HBA 4, HBD 2, PSA 67.79, QED 0.71
Compound (SMILES): CCOC(=O)c1sc(S(C)(=O)=O)c2c1CCc1conc1-2
InChIKey: BDISYKSEEKYMGT-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 327.38, ALogP 2.08, HBA 7, HBD 0, PSA 86.47, QED 0.8
Compound (SMILES): CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OCCN1CCOCC1
InChIKey: OACFEEVUECGKRE-XDJHFCHBSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 500.58, ALogP 1.99, HBA 8, HBD 2, PSA 143.98, QED 0.37
Compound (SMILES): Cc1ccc(-n2cc(CNC(C)c3cnn(C)c3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: YDHCCEYOSMVWFD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.48, ALogP 4.57, HBA 5, HBD 1, PSA 47.67, QED 0.53
Compound (SMILES): CCCCc1nc(C(N)=O)c2nc(O)n(-c3ccc(OC)cc3OC)c2n1
InChIKey: VDZSXMBUZLFPGJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.4, ALogP 1.98, HBA 8, HBD 2, PSA 125.38, QED 0.65
Compound (SMILES): COC(=O)CCC(=O)N1CN2CN(C(=O)CCC(=O)OC)CC([N+](=O)[O-])(C2)C1
InChIKey: AMLMRGWKPTWFIL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.39, ALogP -1.19, HBA 9, HBD 0, PSA 139.6, QED 0.29
Compound (SMILES): CCN(CC)C(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1
InChIKey: VCXPAOSPVOPIKN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.52, ALogP 3.61, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): C/C(=C(\C#N)P(=O)(c1ccccc1)c1ccccc1)N1CCCC1
InChIKey: YIQHXJCWQFHLJX-JZJYNLBNSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.38, ALogP 3.85, HBA 3, HBD 0, PSA 44.1, QED 0.63
Compound (SMILES): Clc1ccc(CONC=Nc2ncnc3sccc23)cc1
InChIKey: NQSVBSNDOSRTDQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.79, ALogP 3.73, HBA 5, HBD 1, PSA 59.4, QED 0.34
Compound (SMILES): CC1CC(C)CN(CCCNC(=O)C2CCN(c3ncnc4c3sc3cccc(F)c34)CC2)C1
InChIKey: RJDARHZKIIQTHN-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 483.66, ALogP 4.68, HBA 6, HBD 1, PSA 61.36, QED 0.52
Compound (SMILES): Cn1nc(-c2ccccc2)cc1NC(=O)Nc1ccccc1F
InChIKey: BPQCKSHEXKCEEB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.33, ALogP 3.87, HBA 3, HBD 2, PSA 58.95, QED 0.77
Compound (SMILES): COc1ccc(/C=C/C(=O)NCC(=O)N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: SOOWOTNTGUWAMZ-AJZVJQBLSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.39, ALogP 3.23, HBA 7, HBD 3, PSA 159.28, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1C
InChIKey: DOYSYUDYFVPBEY-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 402.49, ALogP 4.78, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): N#Cc1c(O)nc(NCC2CCCO2)nc1-c1ccco1
InChIKey: MCPBTKFQLHNGSJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 286.29, ALogP 1.9, HBA 7, HBD 2, PSA 104.2, QED 0.88
Compound (SMILES): CN(C)c1ccnc(Nc2ccc(O)cc2)c1C#N
InChIKey: WOIJPBCYCOVADS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 254.29, ALogP 2.47, HBA 5, HBD 2, PSA 72.18, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: PRPOKBXXAIKRSO-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 394.43, ALogP 2.51, HBA 5, HBD 1, PSA 92.78, QED 0.62
Compound (SMILES): CC1Oc2ccccc2N(CC(=O)N(Cc2ccccc2)Cc2ccccn2)C1=O
InChIKey: HKCIEYIYZFKDLL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.47, ALogP 3.42, HBA 4, HBD 0, PSA 62.74, QED 0.63
Compound (SMILES): CC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2cccc(C)n2)c1C
InChIKey: BYZACNFUFAMEAK-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 379.44, ALogP 4.54, HBA 4, HBD 1, PSA 63.99, QED 0.64
Compound (SMILES): C[C@@H](O)C1NC(=O)[C@H](CCCCN)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O
InChIKey: DAOVICDTOURCQC-KFMVOITCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 620.4, ALogP -0.95, HBA 9, HBD 6, PSA 229.01, QED 0.1
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: LHHQKAHKTDXEMP-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 474.94, ALogP 2.17, HBA 6, HBD 2, PSA 130.08, QED 0.66
Compound (SMILES): CCN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: ITIWMMANTTWFFP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.31, ALogP 2.72, HBA 3, HBD 0, PSA 15.71, QED 0.85
Compound (SMILES): CCNC(=O)c1nc[nH]c1C(=O)NCC
InChIKey: GVMAVHHMPYHSGZ-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 210.24, ALogP -0.09, HBA 3, HBD 3, PSA 86.88, QED 0.65
Compound (SMILES): Cc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)s2)c(C)c1
InChIKey: KBFPWZHWKUYVDC-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 544.73, ALogP 4.88, HBA 9, HBD 3, PSA 125.44, QED 0.35
Compound (SMILES): Cc1cc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(O)nc2cc1C
InChIKey: KHDIRUKWXXVZJD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.61, ALogP 4.78, HBA 7, HBD 1, PSA 88.96, QED 0.41
Compound (SMILES): N#Cc1nc(Cc2ccccc2)oc1N1CCC(Cc2ccccc2)CC1
InChIKey: LXEMPRNXHOVTQT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.46, ALogP 4.6, HBA 4, HBD 0, PSA 53.06, QED 0.67
Compound (SMILES): CCCCNc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1
InChIKey: SUQSWRZRPHLQST-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 362.48, ALogP 4.45, HBA 6, HBD 1, PSA 72.2, QED 0.63
Compound (SMILES): CCOc1ccc(-c2noc(CCC(=O)NC)n2)cc1OCC
InChIKey: FWMINISLGOOANP-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. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 319.36, ALogP 2.21, HBA 6, HBD 1, PSA 86.48, QED 0.8
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NN=C2CCCCCC2)c1
InChIKey: CPEUCZRGVTZAGJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.52, ALogP 3.94, HBA 5, HBD 2, PSA 96.86, QED 0.55
Compound (SMILES): CC(C)C(C(=O)O)N1CCS(=O)(=O)CC1
InChIKey: PFROBWBWLBKUAR-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 235.3, ALogP -0.17, HBA 4, HBD 1, PSA 74.68, QED 0.73
Compound (SMILES): O=c1c2c3c(sc2nc(NCCO)n1CCc1ccccc1)CCCCC3
InChIKey: MWKFLWSPLCUPCX-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 383.52, ALogP 3.37, HBA 6, HBD 2, PSA 67.15, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc3cc(C(=O)NCCCn4ccnc4)ccc3c(O)c2O)cc1
InChIKey: DEVZAGUTUJWMCD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.45, ALogP 3.64, HBA 6, HBD 3, PSA 100.27, QED 0.43
Compound (SMILES): O=C(CSc1nnc(O)n1-c1cccnc1)Nc1ccccc1
InChIKey: WWTWWOAKOAWSPO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.37, ALogP 2.1, HBA 7, HBD 2, PSA 92.93, QED 0.7
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)N2C(=O)c3cccc(N)c3C2=O)c1
InChIKey: GUGKKMOSTQLXQV-RMKNXTFCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.35, ALogP 2.12, HBA 6, HBD 1, PSA 98.93, QED 0.51
Compound (SMILES): Cc1noc(-c2ccccc2)c1C1(O)CCCCCCC1
InChIKey: KERLEOIXXXEECL-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 285.39, ALogP 4.58, HBA 3, HBD 1, PSA 46.26, QED 0.88
Compound (SMILES): S=C(NCc1ccco1)NCC(c1ccco1)N1CCCCC1
InChIKey: BOSGQZOGZYRDLT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.46, ALogP 3.06, HBA 4, HBD 2, PSA 53.58, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(COc3ccccc3[N+](=O)[O-])o2)n1
InChIKey: ZHJULLVFDQIPBR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.33, ALogP 3.72, HBA 6, HBD 1, PSA 107.5, QED 0.53
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2s1)c1ccc(Br)s1
InChIKey: UXUQIIMVLPUEBU-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 375.29, ALogP 3.92, HBA 5, HBD 1, PSA 59.06, QED 0.75
Compound (SMILES): Nc1ncc2c(n1)-c1ccccc1CC2
InChIKey: JBTKXKYATFWBAO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 197.24, ALogP 1.82, HBA 3, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Cc1ccccc1OCc1nc(C#N)c(N2CCCC2)o1
InChIKey: KWPBAABZGFWVHT-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 283.33, ALogP 3.03, HBA 5, HBD 0, PSA 62.29, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2ccccc2)cc1
InChIKey: WDARMYZOFVWJSH-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 376.43, ALogP 1.8, HBA 5, HBD 1, PSA 92.78, QED 0.74
Compound (SMILES): CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1ccccc1F
InChIKey: VNPXLRLOYWTKEC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 335.36, ALogP 1.86, HBA 4, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)C1
InChIKey: HMAGRFYYXYDZQF-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 384.53, ALogP 3.51, HBA 5, HBD 2, PSA 68.16, QED 0.79
Compound (SMILES): COc1ccc(C2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)N2CCOCC2)cc1O
InChIKey: ZFKCRHFFXUXYBY-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 426.51, ALogP 3.7, HBA 6, HBD 2, PSA 91.59, QED 0.77
Compound (SMILES): CCOC(=O)c1c2n(c3c(NCc4ccccc4)ncnc13)CCCC2
InChIKey: KKUUTSSJUPTQTR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 350.42, ALogP 3.56, HBA 6, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2)cc1COc1ccc(F)cc1
InChIKey: BZHLMTRMEIEVLC-NTUHNPAUSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 362.4, ALogP 5.31, HBA 3, HBD 0, PSA 35.53, QED 0.42
Compound (SMILES): COCCSc1nnc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)s1
InChIKey: PFRSRDCTNMCPJD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.42, ALogP 2.22, HBA 10, HBD 1, PSA 133.55, QED 0.18
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2n[nH]c(CNc3ccccc3)n2)sc(C)c1C
InChIKey: FVMDNMNJIJEJKK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of GST-tagged human FKBP51 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.57, ALogP 4, HBA 8, HBD 3, PSA 109, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc(Oc2ccc(Cl)cc2Br)nc1
InChIKey: VVEINCRMDZUXCG-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 = 100 nM (pChEMBL 7)
Descriptors: MW 352.54, ALogP 5.31, HBA 2, HBD 0, PSA 22.12, QED 0.73
Compound (SMILES): Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)N1CCN(c2ccccc2F)CC1
InChIKey: ODKQPSFWCAGYQL-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 381.43, ALogP 4.23, HBA 2, HBD 1, PSA 39.34, QED 0.74
Compound (SMILES): COc1cccc(/C=C/C(=C2/C(=O)N(c3ccccc3)N=C2C)c2ccccc2)c1OC
InChIKey: WIXGXHLZRURSCC-XHFMNYCASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.5, ALogP 5.59, HBA 4, HBD 0, PSA 51.13, QED 0.48
Compound (SMILES): Cc1cccc(C(c2c(C)nn(-c3ccccc3)c2N)c2c(C)nn(-c3ccccc3)c2N)c1
InChIKey: JYRCIXJJNMPTAS-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 448.57, ALogP 5.33, HBA 6, HBD 2, PSA 87.68, QED 0.38
Compound (SMILES): CC[N@+]12CC[C@H](CC1)C(=C(c1ccccc1)c1ccccc1)C2.[Br-]
InChIKey: KWMCLWDHGATEJN-HMYMGWHBSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 304.46, ALogP 4.75, HBA 0, HBD 0, PSA 0, QED 0.72
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(C)o3)nc3ncccn23)cc1
InChIKey: WEMWYLLBKIEARW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.35, ALogP 4.35, HBA 5, HBD 1, PSA 55.36, QED 0.61
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: QEJHLSBDMXBLQO-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 408.59, ALogP 4.52, HBA 4, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): Cc1ccc(Cn2nc(C)c(NC(=O)CSc3[nH]nc(C)c3[N+](=O)[O-])c2C)cc1
InChIKey: GHFDBDDJWOLVQF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.49, ALogP 3.53, HBA 7, HBD 2, PSA 118.74, QED 0.35
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1
InChIKey: NVMKPPIOMFQLCJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.6, ALogP 4.39, HBA 5, HBD 2, PSA 96.86, QED 0.64
Compound (SMILES): Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)C[S+]([O-])CC(=O)Nc2ccc3c(c2)OCO3)c1C
InChIKey: LUCONPOCZAYUQQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 513.62, ALogP 2.81, HBA 6, HBD 2, PSA 120.03, QED 0.5
Compound (SMILES): COc1ccc(Nc2cc(C)nc(N3CCOCC3)n2)cc1
InChIKey: FKDDTMHIIWZJCM-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. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.36, ALogP 2.37, HBA 6, HBD 1, PSA 59.51, QED 0.94
Compound (SMILES): O=C(COC(=O)c1cc(O)nc2ccc(Br)cc12)c1ccccc1
InChIKey: JDKRYSUYAJDVRY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.2, ALogP 3.74, HBA 5, HBD 1, PSA 76.49, QED 0.55
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)o1
InChIKey: URBAPBDGZNYFGE-ZROIWOOFSA-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 315.42, ALogP 3.99, HBA 4, HBD 0, PSA 33.45, QED 0.63
Compound (SMILES): CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3cc(C)ccc3C)CC1)C2=O
InChIKey: OILIPICCESAAHW-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 532.71, ALogP 3.05, HBA 5, HBD 1, PSA 107.1, QED 0.57
Compound (SMILES): CC(C)Cc1ccc(C(=O)NCCOc2ccccc2)o1
InChIKey: ASTGANLWHDWEGF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 287.36, ALogP 3.29, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc(OC)c(OC)cc1OC
InChIKey: MJKMRMOYZVSPCW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.43, ALogP 2.87, HBA 8, HBD 1, PSA 113.15, QED 0.49
Compound (SMILES): O=C(NNC(=O)c1cc2cc3ccccc3nc2s1)c1cccc(C(F)(F)F)c1
InChIKey: LLDNFTYJRZFDII-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 415.4, ALogP 4.54, HBA 4, HBD 2, PSA 71.09, QED 0.47
Compound (SMILES): COC(=O)C1CCN(C(=O)c2sc3nc(-c4ccccc4)cn3c2C)CC1
InChIKey: VHHVODJMNLAUIO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.47, ALogP 3.4, HBA 6, HBD 0, PSA 63.91, QED 0.65
Compound (SMILES): O=C1c2ccccc2NC(c2c(Cl)cccc2Cl)N1Cc1ccccc1
InChIKey: VQNYYUJKRUVUGH-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 383.28, ALogP 5.76, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): S=C1N(c2ccccc2)C(c2ccc(Br)cc2)N2CCCN12
InChIKey: NQHIUZMHBFTPFS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.31, ALogP 4.18, HBA 2, HBD 0, PSA 9.72, QED 0.73
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3cccn3CCOc3ccccc3)C(=N)N2O1
InChIKey: POCDEUQJVPBYOU-FZECDQFNSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 362.39, ALogP 3.02, HBA 5, HBD 1, PSA 79.91, QED 0.83
Compound (SMILES): CC(C)(C)C1CCC(=NN=C(S)NCc2ccccc2)CC1
InChIKey: SUYKQZAGOGJVHP-SILNSSARSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 317.5, ALogP 4.65, HBA 2, HBD 2, PSA 36.75, QED 0.36