lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc(-n2ccnc2)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: VXACMYPBIPNFCE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.47, ALogP 4.6, HBA 5, HBD 1, PSA 73.22, QED 0.65
Compound (SMILES): COc1ccc(CC(=O)NCc2ccccn2)cc1OC
InChIKey: SSAGHFFAKZDXHH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.33, ALogP 1.96, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): CCSc1ncnc2sc(C)c(C)c12
InChIKey: KKJMAJJKSVMOCP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 224.35, ALogP 3.42, HBA 4, HBD 0, PSA 25.78, QED 0.58
Compound (SMILES): COc1ccc(Br)cc1CN(C)CC(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: VCIFURUNJCIGAX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.15, ALogP 4.84, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccccc4Br)CC3)cc21
InChIKey: INDGKFWVKZOQMH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.32, ALogP 2.51, HBA 7, HBD 0, PSA 93.62, QED 0.43
Compound (SMILES): CCC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccc(OC)cc1
InChIKey: OQRZHRFFUBXGIO-MRNPHLECSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 435.53, ALogP 3.31, HBA 5, HBD 2, PSA 88.49, QED 0.6
Compound (SMILES): CCOC(=O)CSc1nnc(S)s1
InChIKey: OAIGHLCSLWCUOV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.34, ALogP 1.48, HBA 7, HBD 1, PSA 52.08, QED 0.49
Compound (SMILES): CCCCC(=O)OCc1nc(N)nc(Nc2ccccc2C)n1
InChIKey: SSNKJNREFFATIT-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 315.38, ALogP 2.74, HBA 7, HBD 2, PSA 103.02, QED 0.76
Compound (SMILES): O=C(CCCc1ccccc1)NCCc1ccc(F)cc1
InChIKey: YMGSNZBZUKXWLX-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 285.36, ALogP 3.51, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCCN1Cc2cccc(C(=O)NCCCOC(C)C)c2C1=O
InChIKey: XBQFJTBDIULFIJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.42, ALogP 2.6, HBA 3, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(Oc2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1
InChIKey: YVWVFWWPASMBBP-WGDLNXRISA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.36, ALogP 2.64, HBA 5, HBD 4, PSA 142.03, QED 0.5
Compound (SMILES): COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1-c1ccccc1
InChIKey: JQKLSCFSGCGTRL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.43, ALogP 3.86, HBA 4, HBD 2, PSA 92.7, QED 0.67
Compound (SMILES): CN(CC(=O)NCc1ccccc1)S(=O)(=O)c1c[nH]cn1
InChIKey: BIWHCPPGUAVNCI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 308.36, ALogP 0.35, HBA 4, HBD 2, PSA 95.16, QED 0.8
Compound (SMILES): CNC(S)=NC1CC2CCCC(C1)N2Cc1ccccc1OC
InChIKey: RJXDVOIIBCXFSL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.5, ALogP 3.09, HBA 3, HBD 2, PSA 36.86, QED 0.51
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(Br)cc1
InChIKey: MDMKWYMGSIYUHK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.28, ALogP 4.33, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: XZFVVHCMLYMNKO-PKNBQFBNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.39, ALogP 4.9, HBA 4, HBD 2, PSA 87.63, QED 0.62
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)c2cccc(F)c2)cn1
InChIKey: QDIJMBSZTMFCPZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.32, ALogP 3.21, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC(=O)NC(Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(c2nc(C)cc(C)n2)CC1
InChIKey: KSGRTNQHGYGTKP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 437.59, ALogP 3.05, HBA 5, HBD 2, PSA 87.22, QED 0.7
Compound (SMILES): Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)NC(=O)c2ccc(OC(F)F)cc2)c1
InChIKey: OAPFLYFVPDZGKS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 474.42, ALogP 3.59, HBA 8, HBD 1, PSA 116.96, QED 0.47
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)NC1CCCCC1
InChIKey: DYQWFIQHYAYYPM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 308.38, ALogP 3.25, HBA 2, HBD 1, PSA 49.41, QED 0.95
Compound (SMILES): CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(C(=O)OC)cc3)CC2)cc1
InChIKey: KAVJVQFMBYPSBT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 454.53, ALogP 2.07, HBA 7, HBD 2, PSA 100.21, QED 0.56
Compound (SMILES): CCCc1cc(O)nc(SC(CC)C(=O)Nc2ccccc2C#N)n1
InChIKey: RPDAWOCUPTWTLH-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 356.45, ALogP 3.52, HBA 6, HBD 2, PSA 98.9, QED 0.58
Compound (SMILES): Cc1[nH]cnc1CSCc1ccc(F)cc1.Cl
InChIKey: HVMXHSVHLGBHMP-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.31, ALogP 3.29, HBA 2, HBD 1, PSA 28.68, QED 0.88
Compound (SMILES): Cl.Fc1ccc(COc2ccc(Br)cc2CNCc2ccncc2)cc1
InChIKey: FNQSVXZRKGAWKW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.28, ALogP 4.85, HBA 3, HBD 1, PSA 34.15, QED 0.61
Compound (SMILES): CCN1CC2CCCC3(C1)C(=O)NC1(CCCCC1)N=C23
InChIKey: ICFQVBLKMFUCBQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 15030 nM (pChEMBL 4.820000171661377)
Descriptors: MW 289.42, ALogP 2.34, HBA 3, HBD 1, PSA 44.7, QED 0.81
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)s1
InChIKey: VBGVKRUKRLRNQA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.41, ALogP 3.39, HBA 8, HBD 1, PSA 124.32, QED 0.44
Compound (SMILES): CCCN(CC1COc2ccccc2O1)C(S)=Nc1ccc(C)cc1
InChIKey: DMHXSRIDEFWBEJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.49, ALogP 4.46, HBA 3, HBD 1, PSA 34.06, QED 0.49
Compound (SMILES): COc1ccccc1N=C(S)c1ccccc1
InChIKey: RUHLUUNUEACYMX-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 243.33, ALogP 3.7, HBA 2, HBD 1, PSA 21.59, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)Cn2nnc3ccccc32)cc1
InChIKey: DYDIDGYTSMKNRT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 266.3, ALogP 2.38, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): Cc1ccc(N=C(S)N2CCN(c3ccccc3F)CC2)c(C)c1
InChIKey: CFZCKHJWTJJPON-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 343.47, ALogP 4.18, HBA 2, HBD 1, PSA 18.84, QED 0.5
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCC3)Nc1ccccc1
InChIKey: RAWBARHBQFLFQG-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 435.51, ALogP 3.38, HBA 7, HBD 1, PSA 86.24, QED 0.52
Compound (SMILES): O=Cc1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: LBIJVLPGGBXNPM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 216.19, ALogP 2.46, HBA 3, HBD 1, PSA 67.51, QED 0.8
Compound (SMILES): COc1ccc(Oc2nc(C(F)(F)F)nc3ccccc23)cc1
InChIKey: UOQKUUTWLBEAIW-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 320.27, ALogP 4.45, HBA 4, HBD 0, PSA 44.24, QED 0.72
Compound (SMILES): O=C(Nc1c(C(=O)O)[nH]c2ccc(F)cc12)c1cccc(C(F)(F)F)c1
InChIKey: SXMVMQGTBJCCHT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.27, ALogP 4.28, HBA 2, HBD 3, PSA 82.19, QED 0.61
Compound (SMILES): CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(C)c(C)c1
InChIKey: MGXNSIJLIBPALG-CMDGGOBGSA-N
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.46, ALogP 4.1, HBA 5, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): CC(C)Oc1ccccc1OCCCOc1cccc2cccnc12
InChIKey: LVZJHCULSIRZLW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.42, ALogP 4.87, HBA 4, HBD 0, PSA 40.58, QED 0.55
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)cc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIKey: SVDCBBHXBADBQZ-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 402.45, ALogP 3.92, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): O=C(O)c1cc(-c2ccc3ccccc3c2)nc2ccc(F)cc12
InChIKey: CJTYNZYMWBXUBF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.32, ALogP 4.89, HBA 2, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): COc1cc(OC)c(C2=NOC(C(=O)Nc3cc(C)nn3-c3ccccc3)C2)cc1Cl
InChIKey: KLXXKDKDVDOHQW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.89, ALogP 3.98, HBA 7, HBD 1, PSA 86.97, QED 0.63
Compound (SMILES): Cc1cc(C(F)F)n2ncc(C(=O)NCc3ccccc3F)c2n1
InChIKey: OODNRRIZJUTDDO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.3, ALogP 3.04, HBA 4, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): CCCCC(=O)Nc1ccc(NC(=O)C(C)C)cn1
InChIKey: WTUDWAUZGFAFGP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 263.34, ALogP 2.8, HBA 3, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)Cc2ccsc2)ccc1C
InChIKey: BKVPQWBYYQDURE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.51, ALogP 3.27, HBA 4, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): O=C(CN1CCCCC1)n1c2ccccc2c2ccccc21
InChIKey: WKUAHDAAJATNGQ-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 292.38, ALogP 3.92, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIKey: VIJYEGDOKCKUOL-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 243.31, ALogP 4.78, HBA 1, HBD 0, PSA 4.93, QED 0.45
Compound (SMILES): COC(=O)c1c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)sc(C)c1C.O=C(O)C(=O)O
InChIKey: OLMJKVIHSAZRCM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.54, ALogP 2.64, HBA 8, HBD 1, PSA 80.34, QED 0.68
Compound (SMILES): COC(=O)CN(C(=O)CSc1nnc(-c2cccc(OC)c2)o1)c1ccc(OC)cc1
InChIKey: LSXYZVWRSVWZCC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.48, ALogP 3.05, HBA 9, HBD 0, PSA 103.99, QED 0.36
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3c(cc2C#N)C(=O)CC(C)(C)C3)c1
InChIKey: XPAKFPHZGDUJLG-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 507.04, ALogP 3.74, HBA 7, HBD 1, PSA 120.23, QED 0.59
Compound (SMILES): Cc1nn(C(C)CC(=O)O)c(C)c1C
InChIKey: OZPVUHXYZAMXDY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 196.25, ALogP 1.84, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): COCCNC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O
InChIKey: PEPRRWNCHSIUTF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.51, ALogP 0.58, HBA 7, HBD 1, PSA 110.6, QED 0.65
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc([N+](=O)[O-])c(N2CCOCC2)c1
InChIKey: FPQLFBLZLQHHOM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 433.49, ALogP 3.48, HBA 8, HBD 1, PSA 111.01, QED 0.4
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)N(C)C)cc12
InChIKey: NZOXLEWKTNCDIW-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 353.37, ALogP 4.34, HBA 5, HBD 0, PSA 68.98, QED 0.65
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1ccc(C[S+]([O-])c2ccccc2C)o1
InChIKey: LYQZBJBZPXJTAA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.5, ALogP 4.56, HBA 3, HBD 0, PSA 56.51, QED 0.56
Compound (SMILES): CCOC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: DTXUOGXORNOTAH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 547.43, ALogP 3.29, HBA 7, HBD 1, PSA 109.85, QED 0.55
Compound (SMILES): CCCCOC(=O)CSC1=C(C#N)C(c2ccccc2OC)C(C#N)C(=O)N1
InChIKey: AVHZEYDDGTUYIT-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.47, ALogP 2.86, HBA 7, HBD 1, PSA 112.21, QED 0.53
Compound (SMILES): COc1ccc(N=C(S)Nc2ccccc2F)c(OC)c1
InChIKey: KTITUDLXHYDVGP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.36, ALogP 3.87, HBA 3, HBD 2, PSA 42.85, QED 0.51
Compound (SMILES): COc1ccc(C(=O)NC(CC(=O)O)c2cc([N+](=O)[O-])ccc2Cl)c(SC)c1
InChIKey: WABUDRQBNGLDBU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.86, ALogP 3.92, HBA 6, HBD 2, PSA 118.77, QED 0.37
Compound (SMILES): O=C(NN=C(Cc1ccccc1)Cc1ccccc1)c1ccccc1O
InChIKey: QFVJHYPEYPPEOO-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 344.41, ALogP 3.96, HBA 3, HBD 2, PSA 61.69, QED 0.53
Compound (SMILES): CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1
InChIKey: HWLQXXHDDXXDRE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 485.97, ALogP 4.16, HBA 6, HBD 1, PSA 99.03, QED 0.49
Compound (SMILES): COc1ccsc1C(=O)NCCN1CCOCC1
InChIKey: OZNMWFUCDYPONG-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 270.35, ALogP 0.82, HBA 5, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): CCCN(CC(=O)c1cc(C)n(C)c1C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: LBDSVNNVCFOFOT-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 416.47, ALogP 3.94, HBA 4, HBD 0, PSA 59.38, QED 0.64
Compound (SMILES): COCCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: VHZHYGNUMNBYDE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 378.45, ALogP 2.02, HBA 5, HBD 2, PSA 93.73, QED 0.62
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=N)N3C(=NC2=O)Sc2cc(S(C)(=O)=O)ccc23)cc1
InChIKey: UZICYWUMUSGQIA-HWCWCTJWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.52, ALogP 3.03, HBA 6, HBD 1, PSA 93.9, QED 0.76
Compound (SMILES): O=C1C2ON(c3ccccc3)C(c3ccccc3F)C2C(=O)N1c1ccccc1
InChIKey: IIZSBLCPCQBVMB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.4, ALogP 3.88, HBA 4, HBD 0, PSA 49.85, QED 0.64
Compound (SMILES): COc1cccc(N=Nc2c(N)n[nH]c2O)c1
InChIKey: DREHMIDUIKYIHS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 233.23, ALogP 2.12, HBA 6, HBD 3, PSA 108.88, QED 0.71
Compound (SMILES): Cc1nc(SCC(=O)Nc2ccccc2C(F)(F)F)c(C#N)c(C)c1CC(=O)c1ccc(Br)cc1
InChIKey: ADLUAFINTBULOC-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 562.41, ALogP 6.51, HBA 5, HBD 1, PSA 82.85, QED 0.26
Compound (SMILES): COc1cc(C(=O)N2CCN(C(=O)C3CC3)CC2)cc(OC)c1OC
InChIKey: KYYCCCYGFKJOIX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 348.4, ALogP 1.41, HBA 5, HBD 0, PSA 68.31, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)N1CCCc3ccccc31)C(=O)CO2
InChIKey: OZXUEPNHIUGBDI-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 336.39, ALogP 2.7, HBA 3, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): CC1=NN(Cc2c[nH]c3ccccc23)C(C)(C)C1
InChIKey: ZPAUBCMRIRWNAQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.34, ALogP 3.53, HBA 2, HBD 1, PSA 31.39, QED 0.86
Compound (SMILES): Cc1ccc(C2=NN3C(C2)c2ccccc2OC32C(=O)Nc3ccccc32)cc1
InChIKey: PKBFNXKOJSZQDD-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 381.44, ALogP 4.34, HBA 4, HBD 1, PSA 53.93, QED 0.68
Compound (SMILES): CC1(C)CC(=O)C(=Cc2cn(CCC#N)nc2-c2ccc(Cl)cc2)C(=O)C1
InChIKey: VEKPUZAPRLVZDF-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 381.86, ALogP 4.46, HBA 5, HBD 0, PSA 75.75, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1
InChIKey: ITWOWZRZARASGN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.43, ALogP 5.4, HBA 2, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N=C(N)c1ccc(Cl)cc1
InChIKey: GLKDLJVTODGWIE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 339.78, ALogP 3.85, HBA 3, HBD 1, PSA 81.48, QED 0.58
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: DOIOALQHSXBINK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 481.36, ALogP 2.24, HBA 6, HBD 0, PSA 92.58, QED 0.57
Compound (SMILES): CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO
InChIKey: CBXMUFQXDPUTPB-OHUGHZGNSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 456.54, ALogP 2.91, HBA 7, HBD 1, PSA 90.23, QED 0.69
Compound (SMILES): CN1Cc2cc(C(=O)c3ccccc3O)cnc2NC1=O
InChIKey: KZJKZYWPXBWTAW-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 6586 nM (pChEMBL 5.179999828338623)
Descriptors: MW 283.29, ALogP 2, HBA 4, HBD 2, PSA 82.53, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OC1CCCCC1=O
InChIKey: TYLAKEVOZDYZIR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.45, ALogP 1.68, HBA 6, HBD 0, PSA 89.98, QED 0.74
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2c(=O)n3nc(Nc4ccccc4)sc3nc2c1
InChIKey: UEWWXDCHFQBUBI-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 428.48, ALogP 3.37, HBA 8, HBD 2, PSA 101.28, QED 0.45
Compound (SMILES): CC(c1ccc(C(C)(C)C)cc1)[S+]([O-])CC(O)CO
InChIKey: VJBMAHPFRJIDFW-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 284.42, ALogP 2.15, HBA 3, HBD 2, PSA 63.52, QED 0.81
Compound (SMILES): CN(C)c1nc(SCc2ccc(Cl)cc2)nc2c1CCCC2
InChIKey: FXWZXAMYPOULGR-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 333.89, ALogP 4.37, HBA 4, HBD 0, PSA 29.02, QED 0.61
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: AWILSCHDTLJVOK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.56, ALogP 3.47, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): COc1ccc(C(=O)CCc2ccccc2)cc1
InChIKey: WMPHLIJZKDSFFR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 240.3, ALogP 3.51, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): O=C(NCCc1ccc(F)cc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YIUIGFKCZIKZMZ-INIZCTEOSA-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 330.36, ALogP 2.36, HBA 2, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1[N+](=O)[O-]
InChIKey: AMLPGMMUIOSAKO-ONNFQVAWSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.33, ALogP 3.26, HBA 5, HBD 1, PSA 83.68, QED 0.4
Compound (SMILES): C=C(C)Cn1c(=O)c2c(nc3n2CC(C)CN3Cc2ccccc2)n(C)c1=O
InChIKey: UWZITUUWNUGLNH-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 379.46, ALogP 2.13, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccccc1)c1ccc(OCC(O)CNCc2cccc(Cl)c2)cc1
InChIKey: HTDCQHNWAWYCDX-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 395.89, ALogP 4.1, HBA 4, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(C)nn2-c2nc3ccccc3n2Cc2cccc([N+](=O)[O-])c2)cc1
InChIKey: VGSQMYDZWXCOFQ-NTCAYCPXSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 508.54, ALogP 5.15, HBA 8, HBD 1, PSA 117.11, QED 0.18
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(F)cc1)OCc1ccccc1
InChIKey: HCKXTZLGWCTTTI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.49, ALogP 4.46, HBA 3, HBD 3, PSA 83.22, QED 0.37
Compound (SMILES): COCCNC(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O
InChIKey: XARJVBDGMMKHLF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 365.43, ALogP 2.52, HBA 5, HBD 1, PSA 73.22, QED 0.65
Compound (SMILES): CCc1ccc(C(=O)COC(=O)c2ccc(Cl)nc2)cc1
InChIKey: NVOUZASBPMDBMR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.75, ALogP 3.34, HBA 4, HBD 0, PSA 56.26, QED 0.48
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1C=C1C(=O)NC(=O)NC1=O
InChIKey: FMHHLDRQIHLUOF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.34, ALogP 1.3, HBA 5, HBD 2, PSA 93.09, QED 0.66
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(Nc1ccccn1)c1ccc(F)cc1
InChIKey: BXZWUECLOYRKJW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.37, ALogP 5.37, HBA 5, HBD 1, PSA 60.45, QED 0.64
Compound (SMILES): Cc1ccc(Nc2ccccc2)cc1
InChIKey: AGHYMXKKEXDUTA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 183.25, ALogP 3.74, HBA 1, HBD 1, PSA 12.03, QED 0.75