lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OC(C)C(=O)NC(=O)NC1CCCCC1
InChIKey: KRTJMXTZIKTTSD-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 432.91, ALogP 3.54, HBA 6, HBD 2, PSA 102.32, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: OYFVBZVPTFBLHL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.82, ALogP 3.31, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)NCc3ccco3)no2)c1
InChIKey: HUDFSXXZVVBNSP-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 328.32, ALogP 2.88, HBA 6, HBD 1, PSA 86.73, QED 0.75
Compound (SMILES): CC(C)(C)c1nc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2n1
InChIKey: OAXNIMBJVHHUDA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.58, ALogP 4.49, HBA 6, HBD 1, PSA 67.35, QED 0.47
Compound (SMILES): COc1ccccc1N=C(S)NNC(=O)c1c(Cl)c(C)nn1C
InChIKey: HKJMSUBZFRZPAG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.84, ALogP 2.24, HBA 5, HBD 3, PSA 80.54, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2ccncc2)no1
InChIKey: IUDUNQCOMAYBCM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.55, ALogP 3.93, HBA 6, HBD 2, PSA 117.43, QED 0.48
Compound (SMILES): O=C(C1CC(c2cccc(Br)c2)=NO1)N1CCc2ccccc2C1
InChIKey: IMNVDNNAIWGCDN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.26, ALogP 3.53, HBA 3, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): CCN(CC)C(=O)CSc1nnc(-c2ccc(S(=O)(=O)NCc3ccccc3Cl)cc2)o1
InChIKey: DNHSJRVREPCJNY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 495.03, ALogP 3.83, HBA 7, HBD 1, PSA 105.4, QED 0.43
Compound (SMILES): O=C(COc1ccccc1C(=O)c1cnn(-c2ccccc2)c1)Nc1ccc2ccccc2c1
InChIKey: JLEUUPXMOIKUHI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.49, ALogP 5.27, HBA 5, HBD 1, PSA 73.22, QED 0.34
Compound (SMILES): CCCNC(=O)OCc1cccnc1Sc1ccc(C)cc1
InChIKey: HAJZSXHSZVRRKM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.43, ALogP 4.18, HBA 4, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): CCN(CC)CC(=O)c1c[nH]c2ccc(OC)cc12
InChIKey: PANOAPDTHUARTD-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 260.34, ALogP 2.7, HBA 3, HBD 1, PSA 45.33, QED 0.81
Compound (SMILES): CNCC/C=C1/c2ccccc2CSc2ccccc21.Cl
InChIKey: NWQQNDSPQDCEEJ-HYMQDMCPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.42, ALogP 4.33, HBA 2, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): O=C(CSc1c2c(nc3cc(Cl)ccc13)CCCC2)NCc1ccco1
InChIKey: QWZIJQUILPFNDM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.9, ALogP 4.77, HBA 4, HBD 1, PSA 55.13, QED 0.64
Compound (SMILES): COc1ccc(-c2[nH]ncc2N=Nc2ccccc2)cc1
InChIKey: YLDDBXFNJPDEFG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.32, ALogP 4.5, HBA 4, HBD 1, PSA 62.63, QED 0.71
Compound (SMILES): O=C1N=C(NS(=O)(=O)Cc2ccccc2)S/C1=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: RYFDVUANILCDLL-OQLLNIDSSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.44, ALogP 2.39, HBA 7, HBD 2, PSA 138.97, QED 0.43
Compound (SMILES): C=CCNC(=O)NC(=O)COC(=O)/C(C#N)=C/c1cc(C)n(CC(C)C)c1C
InChIKey: XTIBIYNETUCIAQ-RQZCQDPDSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 386.45, ALogP 2.22, HBA 6, HBD 2, PSA 113.22, QED 0.31
Compound (SMILES): COc1ccc(OCC(=O)Nc2cccc3cccnc23)cc1
InChIKey: DZVYFLJWWZKTDJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.34, ALogP 3.26, HBA 4, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): CCOC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1ccccn1
InChIKey: HCUFUIAOECNGFY-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 364.43, ALogP 4.03, HBA 7, HBD 0, PSA 69.9, QED 0.51
Compound (SMILES): CCN1CCN(CC(=O)N2c3ccccc3CC2C)CC1.O=C(O)C(=O)O
InChIKey: WKLLEOHEJSQEDO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 287.41, ALogP 1.6, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): COc1ccc(N(Cc2cc(O)nc3ccccc23)C(=O)CCl)cc1
InChIKey: JMPGVMFOWRZZQZ-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 356.81, ALogP 3.72, HBA 4, HBD 1, PSA 62.66, QED 0.71
Compound (SMILES): CC(Sc1nc2cc(Cl)ccc2s1)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: ZWJPNTAVJIPSGI-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 392.89, ALogP 4.8, HBA 6, HBD 1, PSA 60.45, QED 0.65
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC(C)C3)CC2)cc1
InChIKey: OVDWSQMCKVRUNG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.54, ALogP 2.52, HBA 5, HBD 1, PSA 96.02, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2O)cc1CN1CCOCC1
InChIKey: FGCVVMXCLXQQCS-SOFGYWHQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.42, ALogP 3.13, HBA 5, HBD 1, PSA 59, QED 0.64
Compound (SMILES): O=C(Cn1c(=S)[nH]c2ccccc2c1=O)N1CCc2ccccc2C1
InChIKey: YHOGIKJKWPQKBZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.43, ALogP 2.64, HBA 4, HBD 1, PSA 58.1, QED 0.72
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)o2)cc1
InChIKey: VDPRTYIFZOLFFB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.45, ALogP 3.87, HBA 7, HBD 1, PSA 98.08, QED 0.49
Compound (SMILES): CCCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c(F)c1
InChIKey: SNEUCIJXPGWCJU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.32, ALogP 4.53, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): CC1Cc2nc(SCC(=O)NC3CCCCC3)n(C)c(=O)c2S1
InChIKey: IPODSCKGVQAXCU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.51, ALogP 2.36, HBA 6, HBD 1, PSA 63.99, QED 0.66
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NN=C2CCCCCC2)cc1
InChIKey: IJALZYBQAHVJSS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.54, ALogP 4.09, HBA 4, HBD 1, PSA 78.84, QED 0.57
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cn2)C(c2cnn(C)c2)C2=C(O)CCCC2=N1
InChIKey: BGTMMDAQGIKLGM-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 377.45, ALogP 3.57, HBA 6, HBD 2, PSA 92.4, QED 0.86
Compound (SMILES): CC(C)Cc1ccc(CN2CCCC(NC(=O)c3cccc(-n4cnnc4)c3)C2)cc1
InChIKey: DDLQSHGVCAUKIP-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 417.56, ALogP 3.86, HBA 5, HBD 1, PSA 63.05, QED 0.63
Compound (SMILES): Cc1cccnc1NC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: MMZGCCYXQAGFBN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 247.21, ALogP 2.14, HBA 5, HBD 1, PSA 98.27, QED 0.66
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(NNC(=O)c3ccc(COc4ccccc4)o3)C2=O)cc1
InChIKey: JXBOGZWVMLRJGF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 463.49, ALogP 3.21, HBA 7, HBD 2, PSA 110.11, QED 0.35
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1cccc(OC)c1OC
InChIKey: XHQDBRHJFNOJHW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.43, ALogP 2.98, HBA 5, HBD 3, PSA 97.92, QED 0.7
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2sccc21)NCc1ccccc1
InChIKey: ZXPVWYDOGIJZCQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 391.45, ALogP 2.53, HBA 6, HBD 1, PSA 73.1, QED 0.57
Compound (SMILES): CC(=O)NN1C(=O)/C(=C\c2ccccc2)SC1=S
InChIKey: RWDWDRUNVYTQNT-JXMROGBWSA-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 278.36, ALogP 1.94, HBA 4, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): COCCCN=C(S)Nc1ccccc1[N+](=O)[O-]
InChIKey: ISSKTYHUAVJQLK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 269.33, ALogP 2.33, HBA 4, HBD 2, PSA 76.76, QED 0.21
Compound (SMILES): Nc1c(C(=O)N2CCOCC2)sc2nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: GVHWHENAHFDKQZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.52, ALogP 2.07, HBA 7, HBD 1, PSA 80.92, QED 0.83
Compound (SMILES): O=C(c1ccc(CNS(=O)(=O)c2ccccc2)cc1)N1CCC2(CC1)OCCO2
InChIKey: UAQOFIAOYOKEHQ-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 416.5, ALogP 2.14, HBA 5, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccc(F)cc5)n4n3)CC2)cc1
InChIKey: IZVQVRAXNFSMLH-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 452.52, ALogP 2.75, HBA 7, HBD 0, PSA 83.7, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CCCCCN1C(=O)CCC1=O
InChIKey: GLXSBDDOXXFRDA-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 336.82, ALogP 3.3, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): NC(=O)c1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12.O
InChIKey: QTYUIEDCERYPNJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 14637 nM (pChEMBL 4.829999923706055)
Descriptors: MW 309.28, ALogP -2.28, HBA 9, HBD 5, PSA 169.74, QED 0.42
Compound (SMILES): Cc1cc(C)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)n1
InChIKey: WNLQRDVKHXHNEV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.31, ALogP 2.05, HBA 8, HBD 0, PSA 79.64, QED 0.49
Compound (SMILES): Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCCN2CCCC(C)C2)o1
InChIKey: OTKOUSRRUMNYLV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 418.56, ALogP 3.41, HBA 5, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): CC[S+]([O-])CCSc1nc2ccccc2s1
InChIKey: DKLSMZXWXJFQGO-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 271.43, ALogP 3.16, HBA 4, HBD 0, PSA 35.95, QED 0.62
Compound (SMILES): CCn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)SC(C)C2
InChIKey: LMZZQROEDPVJGQ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.51, ALogP 2.4, HBA 6, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): COc1ccc(CCNCc2ccc(OCc3ccc(Cl)nc3)c(OC)c2)cc1OC.Cl
InChIKey: QBGSVDJLQQXEGG-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 442.94, ALogP 4.67, HBA 6, HBD 1, PSA 61.84, QED 0.34
Compound (SMILES): CC(C)=C1C(=O)NN(c2ccc(C)c(Cl)c2)C1=O
InChIKey: YIROPWFEEYIJHT-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 264.71, ALogP 2.36, HBA 2, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: RDEMLLMHGFCOFQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 427.49, ALogP 4.59, HBA 5, HBD 1, PSA 79.37, QED 0.47
Compound (SMILES): Cc1cccnc1N=C(S)Nc1ccc(F)cc1F
InChIKey: JNDPIEGIPHUOOL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.32, ALogP 3.7, HBA 2, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): COc1ccc(-n2c(CN3CCN(c4ccccn4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1
InChIKey: SVFPEUPDDMTXJS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 502.53, ALogP 3.03, HBA 10, HBD 0, PSA 115.86, QED 0.28
Compound (SMILES): O=c1c2ccccc2nc2cc(O)c(-c3ccccc3)nn12
InChIKey: WNKMRUUZANRDEO-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 289.29, ALogP 2.62, HBA 5, HBD 1, PSA 67.49, QED 0.55
Compound (SMILES): Fc1ccccc1CN=C(S)Nc1ccc(Cl)cc1
InChIKey: ZDNSDVVFVGAUQU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.78, ALogP 4.38, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nncn2C)nc1C
InChIKey: FKGVLGXOYNCSEM-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 341.42, ALogP 1.49, HBA 9, HBD 1, PSA 99, QED 0.63
Compound (SMILES): COC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
InChIKey: XBBLOJXIFRIULG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.42, ALogP 3.73, HBA 5, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CCOC(=O)c1c(C(F)(F)F)cc(-c2ccc(F)cc2)nc1C
InChIKey: JCRHWSGEFFZRMM-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 327.28, ALogP 4.39, HBA 3, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): CCOC(=O)c1oc2cc(O)cc(C)c2c(=O)c1-c1cscn1
InChIKey: KDFUCXCNGUISNZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 331.35, ALogP 3.11, HBA 7, HBD 1, PSA 89.63, QED 0.74
Compound (SMILES): O=C(NCCSc1ccccc1)c1ccc(Br)cc1
InChIKey: CUJWDMGQMDFVSX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.25, ALogP 3.97, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CCn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: DGZRLPIYVVYWGT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.45, ALogP 1.9, HBA 6, HBD 1, PSA 75.92, QED 0.76
Compound (SMILES): Cc1ccc(N2C(=O)CC(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: VFAKRQBBMZMZJW-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 433.51, ALogP 1.65, HBA 6, HBD 2, PSA 126.64, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C(=O)OCC(=O)NC(=O)c2cccn2C)C(C)C)cc1
InChIKey: IHKBPSSXBCVPGK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 435.5, ALogP 1.14, HBA 7, HBD 2, PSA 123.57, QED 0.6
Compound (SMILES): Cc1[nH]c(O)nc1C(=O)CCCCC(=O)OCC(=O)Nc1ccccn1
InChIKey: LONPWPAKCRSCLJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 360.37, ALogP 1.74, HBA 7, HBD 3, PSA 134.27, QED 0.35
Compound (SMILES): CN1C2c3ccccc3C3C4c5ccccc5C(C31)C(C2[N+](=O)[O-])N4C
InChIKey: UUMRZCBXYLHSJR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.42, ALogP 2.94, HBA 4, HBD 0, PSA 49.62, QED 0.59
Compound (SMILES): O=C(O)c1ccccc1C(=O)NNc1ccc(F)cc1F
InChIKey: XXTITDWHGXJGMK-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 292.24, ALogP 2.42, HBA 3, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): CCN(Cc1ccccc1)C(=O)CN1C(S)=NC(C)(C)CC1C
InChIKey: RYOUHAGDRSCBCS-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 333.5, ALogP 3.19, HBA 3, HBD 1, PSA 35.91, QED 0.84
Compound (SMILES): CCn1c(CCC(=O)Nc2nc3c(s2)CCCC3)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: VSSQKWYAEYPUJF-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 461.61, ALogP 3.21, HBA 7, HBD 1, PSA 97.19, QED 0.58
Compound (SMILES): COc1ccc(CC(=N)NOC(=O)Cc2ccc(OC)cc2)cc1
InChIKey: LRFMDQXTUVCHCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.37, ALogP 2.51, HBA 5, HBD 2, PSA 80.64, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccccc3F)n2)no1
InChIKey: FJHZJCLTPYGWLD-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum falcipain-3 preincubated for 30 mins followed by Z-Leu-Arg-AMC substrate addition and measured up to 15 mins by spectrofluorometric analysis
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 421.39, ALogP 2.67, HBA 8, HBD 2, PSA 127.83, QED 0.49
Compound (SMILES): Cc1ccc(C2=NNC(C(O)C(O)C(O)C(C)O)S2)cc1
InChIKey: GODHYXNVUBFUCZ-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 312.39, ALogP -0.22, HBA 7, HBD 5, PSA 105.31, QED 0.51
Compound (SMILES): O=C1CN=C(c2ccc(Br)cc2)c2c(sc3c2CCCC3)N1CCN1CCCCC1
InChIKey: CCUOAAMNNFCDBH-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 486.48, ALogP 5.06, HBA 4, HBD 0, PSA 35.91, QED 0.61
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(OC)c(OC)c2)[nH]c(C)c1C(C)=O
InChIKey: RUTXYXJHNLVZFY-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 358.44, ALogP 3.08, HBA 4, HBD 2, PSA 80.42, QED 0.71
Compound (SMILES): CCCCCCc1cc2cc(-c3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)c(=O)oc2cc1O
InChIKey: WCKFIDDCBFITOV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.52, ALogP 5.36, HBA 9, HBD 1, PSA 117.05, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)s1
InChIKey: XVCFDYYHZJBEBW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 275.35, ALogP 1.29, HBA 4, HBD 1, PSA 74.68, QED 0.9
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccncc3)cc2)cc1
InChIKey: ZNJAAESYXBFUAE-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 411.48, ALogP 2.89, HBA 5, HBD 2, PSA 97.39, QED 0.59
Compound (SMILES): CCCCC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1
InChIKey: JEUYEMOCQMDFLQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.34, ALogP 4.02, HBA 4, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): O=C(O)CCc1ccc(-c2cccs2)n1Cc1ccco1
InChIKey: UDMQNQFATPBFQS-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 301.37, ALogP 3.88, HBA 4, HBD 1, PSA 55.37, QED 0.75
Compound (SMILES): CCc1ccc(Nc2ncc3c(n2)CC(C)(C)CC3=O)cc1
InChIKey: OUWOUICAXVWGOV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 295.39, ALogP 3.94, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): CCN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: HZTIWJDUKCOJHN-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as inhibition of THC-induced beta arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.3, ALogP -0.34, HBA 7, HBD 0, PSA 65.06, QED 0.71
Compound (SMILES): COc1ccc2ccccc2c1CN(C)Cc1ccccc1.O=C(O)C(=O)O
InChIKey: UPOGIHXSQBRMBH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 291.39, ALogP 4.48, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): CCOC(=O)c1c(NC(=O)Nc2ccc(C)cc2)sc2c1CCN(C)C2
InChIKey: VUYKSZUDMFHYMP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.48, ALogP 3.87, HBA 5, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): Cc1ccc(C)n1-c1ccncc1
InChIKey: JSXRQETUPRRBJE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 172.23, ALogP 2.49, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): COc1ccc(-c2cnc(N)n2CC2CCCO2)cc1
InChIKey: VLECZSTXCFTZGH-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 273.34, ALogP 2.32, HBA 5, HBD 1, PSA 62.3, QED 0.93
Compound (SMILES): CCCc1nnc(SCC(=O)Nc2ccc(OC)cc2)n1N
InChIKey: FZAFKFPNETYCFL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.41, ALogP 1.68, HBA 7, HBD 2, PSA 95.06, QED 0.59
Compound (SMILES): Cc1ccccc1OC(=O)n1c(=S)oc2cc(Cl)ccc21
InChIKey: HGJLLHDFNPSWDL-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 319.77, ALogP 4.97, HBA 5, HBD 0, PSA 44.37, QED 0.59
Compound (SMILES): O=C(NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1ccccc1
InChIKey: GJCXSRCKVQUDTG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 359.39, ALogP 3.01, HBA 3, HBD 3, PSA 87.3, QED 0.63
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2CN(C)Cc2ccno2)c1
InChIKey: XHMDCTGSNZOQRP-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 374.44, ALogP 4.17, HBA 6, HBD 0, PSA 56.32, QED 0.49
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1
InChIKey: JBEDJYDIYZFRRT-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.41, ALogP 1.23, HBA 6, HBD 3, PSA 117.51, QED 0.7
Compound (SMILES): CCCCN=C(S)N=Nc1c(O)n(Cc2ccccc2)c2ccccc12
InChIKey: FZBZHBLLUMCJPL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.49, ALogP 5.56, HBA 4, HBD 2, PSA 62.24, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(N2CCOCC2)cc1
InChIKey: UNJBFROIMDWXAP-IZZDOVSWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 367.47, ALogP 3.05, HBA 4, HBD 2, PSA 53.6, QED 0.64
Compound (SMILES): Clc1ccc(-c2c[n+](Cc3ccc(Cl)cc3Cl)c3n2CCCCC3)cc1.[Br-]
InChIKey: WLBLIXOPGNKGSF-UHFFFAOYSA-M
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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 406.76, ALogP 6.18, HBA 1, HBD 0, PSA 8.81, QED 0.46
Compound (SMILES): CC1CCN(CC#CCOc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIKey: RZUBAWPIRKDJRD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.8, ALogP 3.45, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): O=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)Nc1ccc(Cl)cc1F
InChIKey: UMGSTDLFURZSIZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.87, ALogP 4.03, HBA 6, HBD 1, PSA 68.92, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)CCc2ccccn2)c1
InChIKey: GLFXRZRREBOQPP-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 359.54, ALogP 4.69, HBA 3, HBD 0, PSA 47.03, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1
InChIKey: LUXOKFALCRJLER-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.83, ALogP 2.8, HBA 4, HBD 0, PSA 59.08, QED 0.83