lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)COc1ccc(-c2nc(N)ncc2Oc2ccccc2OC)c(O)c1
InChIKey: UEQKOLCVHNJBEI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 379.42, ALogP 4.19, HBA 7, HBD 2, PSA 99.72, QED 0.59
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2CC(=O)O
InChIKey: KAZZPXMHIZJNFS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 252.22, ALogP 1.39, HBA 5, HBD 1, PSA 82.06, QED 0.82
Compound (SMILES): Cc1ccnc2nc(C(=O)OCC(=O)NC3CCCC(C)C3C)nn12
InChIKey: ASTQQJXQOZDFNY-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 345.4, ALogP 1.53, HBA 7, HBD 1, PSA 98.48, QED 0.84
Compound (SMILES): C=CCNC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O
InChIKey: BJKKWTLUASJLBH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.49, ALogP 2.63, HBA 6, HBD 1, PSA 87.79, QED 0.58
Compound (SMILES): CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)CC(C)O3)C1c1ccncc1
InChIKey: VKGYGXXIPRKYHV-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 449.55, ALogP 3.72, HBA 6, HBD 1, PSA 82.97, QED 0.59
Compound (SMILES): CCN1C(=O)/C(=C/C=C2/Sc3ccccc3N2CCO)SC1=S
InChIKey: UIHORNPAHDFGLP-MFUUIURDSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 364.52, ALogP 3.2, HBA 6, HBD 1, PSA 43.78, QED 0.65
Compound (SMILES): CC1(C)Cc2cccc(C(=O)Nc3ccc(Cl)cc3)c2O1
InChIKey: FVTWMXVJTAFAHK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 301.77, ALogP 4.31, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(OCC(=O)OC(C)C)ccc3o2)cc1
InChIKey: KPRDWQCFDLOFIE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 368.39, ALogP 3.8, HBA 6, HBD 0, PSA 74.97, QED 0.62
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CC1)CN(c1ncccn1)C2
InChIKey: KONUELSKRCRRQH-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 327.39, ALogP 1.82, HBA 6, HBD 0, PSA 75.36, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc3c(c2)OCCO3)no1
InChIKey: DFGRXLCBXZBMEZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 456.5, ALogP 2.56, HBA 7, HBD 2, PSA 123, QED 0.63
Compound (SMILES): CCOc1nc(NCCc2ccc(OC)c(OC)c2)nc(N2CCN(c3ccc(OC)cc3)CC2)n1
InChIKey: ZBETZFZXYNNXCU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 494.6, ALogP 3.28, HBA 10, HBD 1, PSA 94.1, QED 0.43
Compound (SMILES): O=C(O)C(=O)O.c1ccc(COc2cccc(CN3CCCCC3)c2)cc1
InChIKey: YOEXUHCMNDPWJI-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 281.4, ALogP 4.25, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): O=C(COc1ccccc1C(=O)Nc1ccccc1)NCCc1ccccc1
InChIKey: PAFICJIXKUKGPS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 374.44, ALogP 3.68, HBA 3, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): CC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccccc3)C2C1
InChIKey: FPTLOLQFVKCXGF-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 343.43, ALogP 2.82, HBA 5, HBD 1, PSA 100.63, QED 0.89
Compound (SMILES): CCOc1ccc(N/C(=C(\C(=O)C(=O)N2CCOCC2)C(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: CHQSGTNPKSMRNB-QPLCGJKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 484.55, ALogP 4.22, HBA 6, HBD 1, PSA 84.94, QED 0.16
Compound (SMILES): Cc1cccc(Nc2nnc(SCc3cn4ccsc4n3)s2)c1
InChIKey: KPUWEYVQYFFMHZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.51, ALogP 4.59, HBA 8, HBD 1, PSA 55.11, QED 0.53
Compound (SMILES): CCCc1nnc(NC(=O)c2cc3ccccc3o2)s1
InChIKey: JPGVTYLCXGSNFX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.34, ALogP 3.49, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1nn(CCCC(=O)Nc2sc3c(c2C#N)CCC3)c(C)c1[N+](=O)[O-]
InChIKey: NFYSMBFHGLLEEH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.44, ALogP 3.25, HBA 7, HBD 1, PSA 113.85, QED 0.62
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1
InChIKey: DAJYTXHAZXRBGN-RMKNXTFCSA-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 315.33, ALogP 0.74, HBA 6, HBD 1, PSA 82.33, QED 0.84
Compound (SMILES): Clc1ccc(OCc2cc(-c3ccccc3)no2)cc1Cl
InChIKey: IWJWUJNUDAOSMG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 320.18, ALogP 5.23, HBA 3, HBD 0, PSA 35.26, QED 0.66
Compound (SMILES): C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CCC2=O
InChIKey: AEMFNILZOJDQLW-HRAJDOBDSA-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 286.42, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): O=C(NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Cl)cc1
InChIKey: VAPNKGUWTOFGPK-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 417.92, ALogP 2.9, HBA 5, HBD 1, PSA 54.04, QED 0.77
Compound (SMILES): COC(=O)c1cccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1
InChIKey: CNFUTTUEXUKAIQ-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 352.35, ALogP 2.1, HBA 5, HBD 1, PSA 92.78, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)cc1
InChIKey: HCJGTLHKSMXELR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 487.61, ALogP 3.37, HBA 7, HBD 3, PSA 130.15, QED 0.47
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)cc1
InChIKey: DOVLUVXHMDDIND-LDADJPATSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.46, ALogP 4.22, HBA 5, HBD 1, PSA 88.42, QED 0.43
Compound (SMILES): COCCNC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)c1ccccc1C
InChIKey: XQHYXDORPPMSTE-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 402.45, ALogP 1.81, HBA 6, HBD 2, PSA 113.77, QED 0.59
Compound (SMILES): Cc1ccc(OCC(=O)Nc2nnn(C)n2)c(C)c1
InChIKey: CPIQOFHCTLKRBI-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 31771 nM (pChEMBL 4.5)
Descriptors: MW 261.29, ALogP 0.84, HBA 6, HBD 1, PSA 81.93, QED 0.88
Compound (SMILES): CCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC1OCC(O)C(O)C1O)C[C@H]1OC[C@@]31OC(C)=O
InChIKey: XGWGQEYABFGJID-VLHYZFGPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 938.03, ALogP 1.89, HBA 17, HBD 7, PSA 274.14, QED 0.06
Compound (SMILES): CN(C)CCN=C(S)Nc1ccc(Cl)cc1
InChIKey: ISHLWAHSRCMRBP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 257.79, ALogP 2.6, HBA 2, HBD 2, PSA 27.63, QED 0.49
Compound (SMILES): C[C@H](NC(=O)c1ccco1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: FSKPYEMQRPLHCN-VIFPVBQESA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.27, ALogP 1.94, HBA 5, HBD 2, PSA 114.48, QED 0.65
Compound (SMILES): Cc1ccc(OCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: XOMZMVXQHSOGIH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 314.35, ALogP 0.82, HBA 7, HBD 0, PSA 71.05, QED 0.71
Compound (SMILES): COCCCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccccc1
InChIKey: AZGQYYXHFBBGKN-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 447.56, ALogP 2.19, HBA 6, HBD 1, PSA 88.18, QED 0.56
Compound (SMILES): COCc1cc(O)n2nc(-c3ccco3)cc2n1
InChIKey: MGNWIDBBVDKIJO-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 245.24, ALogP 1.84, HBA 6, HBD 1, PSA 72.79, QED 0.76
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCN(c2ccccc2)CC1
InChIKey: PIQQHOLQPVWVNN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.52, ALogP 3.45, HBA 4, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2Cc3ccccc3CN2)c1
InChIKey: AOKIUFKHKQGZSF-LEWJYISDSA-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 379.5, ALogP 3.18, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): COc1ccc(Cn2c(SCc3ccc(C(=O)NCCc4ccccc4)cc3)nc3cccnc32)cc1
InChIKey: JEVBFJYYQYBBTI-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 508.65, ALogP 5.75, HBA 6, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)COC(=O)/C=C/c1cnc2ccccc2n1
InChIKey: CMUFRJFXVSUKGJ-OUKQBFOZSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 389.46, ALogP 3.62, HBA 5, HBD 0, PSA 72.39, QED 0.46
Compound (SMILES): O=C(COC(=O)c1ccccc1)Nc1ccccc1Sc1ccccc1
InChIKey: KZCVLTRDOCICSI-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 363.44, ALogP 4.63, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCCC2=O)c(C)c1N(C)S(C)(=O)=O
InChIKey: QZWQPIGNXLLSTL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.48, ALogP 1.32, HBA 5, HBD 0, PSA 91.83, QED 0.79
Compound (SMILES): Cc1cc(O)nc(SCC(=O)N2CCCCC2)n1
InChIKey: WFMGBTHOOFBDPH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.35, ALogP 1.6, HBA 5, HBD 1, PSA 66.32, QED 0.67
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cc(-c2ccco2)on1
InChIKey: KHZLDWHTAKUWIY-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 396.83, ALogP 4.7, HBA 6, HBD 1, PSA 86.09, QED 0.53
Compound (SMILES): COc1cc(C(=O)NCCc2csc3nc(-c4ccccc4C)nn23)cc(OC)c1OC
InChIKey: MNPZGUZETFOTJT-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 452.54, ALogP 3.76, HBA 8, HBD 1, PSA 86.98, QED 0.44
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCC(Cc2ccccc2)CC1
InChIKey: OSUUYKLBHLTSDZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.52, ALogP 3.11, HBA 3, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): CC1(C)CC(OC(=O)c2ccco2)CC(C)(C)N1O.Cl
InChIKey: OBXGVVNQHPPMCN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.32, ALogP 2.85, HBA 5, HBD 1, PSA 62.91, QED 0.83
Compound (SMILES): CC1(C)CCN2CCC(C)(C)c3c(O)ccc1c32.CS(=O)(=O)O
InChIKey: PJORITBODHKTOG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 245.37, ALogP 3.56, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): Cc1cccc(-n2ncc3c(N4CCc5ccccc54)ncnc32)c1
InChIKey: JDPDFXLPCVOESS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.39, ALogP 3.82, HBA 5, HBD 0, PSA 46.84, QED 0.56
Compound (SMILES): COC(=O)c1sc(-c2ccccc2)cc1NC(=O)Nc1ccccc1Cl
InChIKey: VLTWXZXIUZEJBY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.86, ALogP 5.5, HBA 4, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccc(C)c(N)c3)c3ccccc3n2)cc1
InChIKey: XLIXHMLKHKYQPV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.45, ALogP 5.05, HBA 4, HBD 2, PSA 77.24, QED 0.48
Compound (SMILES): O=C(COc1cccc(C(F)(F)F)c1)N1CCN(c2ccccc2O)CC1
InChIKey: YDKBMRJTNWMROK-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 380.37, ALogP 3.14, HBA 4, HBD 1, PSA 53.01, QED 0.89
Compound (SMILES): CC(C)OC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2
InChIKey: CALWCMXGXCGPJZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.4, ALogP 2.44, HBA 6, HBD 0, PSA 80.05, QED 0.46
Compound (SMILES): CCc1ccccc1-n1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1N1CCOCC1
InChIKey: JFGFJEUBESVYGM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 497.58, ALogP 1.41, HBA 11, HBD 2, PSA 141.13, QED 0.35
Compound (SMILES): CCOC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3
InChIKey: CIBVMEFDJJDXIF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.37, ALogP 2.53, HBA 7, HBD 0, PSA 81.44, QED 0.63
Compound (SMILES): CC(=O)NCCNc1nc2c(-c3cccc(C(F)(F)F)c3)nnn2c2ccccc12
InChIKey: TYBSUXCESOMMCW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.39, ALogP 3.51, HBA 6, HBD 2, PSA 84.21, QED 0.49
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3cccc(Cl)c3)N2C1=O)N1CCN(c2ccccc2)CC1
InChIKey: LNDARWNVTJRVBK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 558.11, ALogP 5.36, HBA 6, HBD 0, PSA 68.58, QED 0.41
Compound (SMILES): Cc1cccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]3C(=O)Nc4ccccc4C(=O)N23)c1
InChIKey: LXYGTOWMYSCIDV-XMTFNYHQSA-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 389.41, ALogP 1.74, HBA 4, HBD 1, PSA 86.79, QED 0.75
Compound (SMILES): COc1cccc(=O)c2c(C)oc(C)c12
InChIKey: DOQWUCGTHCWHNF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 204.22, ALogP 2.42, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): Cc1cccc(C(=O)N(c2ccccn2)C(C)c2ccco2)c1
InChIKey: ISQULSNCZDBTQK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.37, ALogP 4.39, HBA 3, HBD 0, PSA 46.34, QED 0.72
Compound (SMILES): CCc1nnc(SCC(=O)NC2CC2)n1CC
InChIKey: MGFBUMWMXWMWBU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 254.36, ALogP 1.23, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=C(c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: BRKSCRGWJWUBID-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT1 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1263 (Confirmation screen (STAT1, 3X%INH)), 920 (Primary screen (STAT1, 1X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1310 (Counterscreen (STAT3, 3X%INH)), 1396 (Counterscreen (STAT3, 3X%INH))]
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 460.52, ALogP 3.24, HBA 6, HBD 1, PSA 91.55, QED 0.47
Compound (SMILES): CCN(CC)c1nc(Oc2ccc(C(=O)OC)cc2)nc(N2CCOCC2)n1
InChIKey: WNHAQUGNNHOIBA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.44, ALogP 2.13, HBA 9, HBD 0, PSA 89.91, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)oc2ncnc(N3CCN(c4cccc(Cl)c4)CC3)c12
InChIKey: LUSZBPJAUWMFKY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.87, ALogP 3.69, HBA 7, HBD 0, PSA 71.7, QED 0.62
Compound (SMILES): CCOc1ccc(C(CC(=O)O)NC(=O)c2ccco2)cc1
InChIKey: BKGVNTNREZYTSI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.31, ALogP 2.62, HBA 4, HBD 2, PSA 88.77, QED 0.82
Compound (SMILES): CC1(C)OCC(CSC2=C(SCC3COC(C)(C)O3)C(=O)c3ncccc3C2=O)O1
InChIKey: QDOHSDLRRDXOMQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.57, ALogP 3.44, HBA 9, HBD 0, PSA 83.95, QED 0.65
Compound (SMILES): Cc1nnc(NC(=O)C2CCN(c3nnnn3-c3ccccc3)CC2)s1
InChIKey: WQDDLILYBGIHBN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.44, ALogP 1.68, HBA 9, HBD 1, PSA 101.72, QED 0.75
Compound (SMILES): COc1ccc2c(Cl)c(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)sc2c1
InChIKey: DKBMIMRKZCHAHD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.93, ALogP 3.18, HBA 5, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N(Cc1ccccc1)Cc1ccncc1
InChIKey: WRKIXAFDMHSJOL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.52, ALogP 4.76, HBA 2, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): CC(Oc1ccccc1)C(=O)N1CCc2ccccc2C1
InChIKey: IQPRGUXLQAUMAK-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 281.36, ALogP 3.04, HBA 2, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): Br.CCCCCCCCCn1c2c(c(=N)c3c1CCC3)CCC2
InChIKey: DSQKTRIBANKXHF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA. (Class of assay: confirmatory) [Related pubchem assays: 729, 851, 736, 843 ]
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 300.49, ALogP 4.7, HBA 2, HBD 1, PSA 28.78, QED 0.67
Compound (SMILES): CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(F)cc3)C(=O)[C@@]12C
InChIKey: KBFCQDXHKVCRON-ZQDYSYBYSA-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 424.43, ALogP 3.3, HBA 5, HBD 0, PSA 76.15, QED 0.56
Compound (SMILES): CCN(CC(=O)Nc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIKey: OLMNDABJDQSAJG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.48, ALogP 2.66, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2C)CC1
InChIKey: OKODXEZWRZODPP-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 441.55, ALogP 1.61, HBA 6, HBD 1, PSA 105.25, QED 0.66
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1OC
InChIKey: LZZIRIFROQTDCO-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 411.48, ALogP 3.83, HBA 7, HBD 0, PSA 77.69, QED 0.57
Compound (SMILES): CCOc1ccc2[nH]c(SCC(=O)Nc3cc4c(cc3C(C)=O)OCO4)nc2c1
InChIKey: RZFKQXFXLJCRHF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.46, ALogP 3.62, HBA 7, HBD 2, PSA 102.54, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)CCS(=O)(=O)c2ccccc2Cl)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: CWBJXHYLZZJPBV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 543.45, ALogP 4.61, HBA 6, HBD 2, PSA 118.64, QED 0.41
Compound (SMILES): O=C(NCc1cccnc1)c1cc(-c2ccccc2)on1
InChIKey: ROFSVDRDYZAHNK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.3, ALogP 2.67, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1oc2ccc(O)c(CN3CCN(Cc4ccccc4)CC3)c2c1C(=O)Nc1ccccc1
InChIKey: VCOOZDMTSOKTPS-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 455.56, ALogP 5.02, HBA 5, HBD 2, PSA 68.95, QED 0.43
Compound (SMILES): CC1CN(Cc2ccc(Cl)cc2Cl)CC(C)O1
InChIKey: FAIAGMVQEOPUTH-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 274.19, ALogP 3.6, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COc1ccccc1CNc1nc(S)nc2cc(OC)c(OC)cc12
InChIKey: GBRSJAGBVJGXOM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.44, ALogP 3.56, HBA 7, HBD 2, PSA 65.5, QED 0.52
Compound (SMILES): Cc1ccc(C)c(C(=O)CC2(O)C(=O)N(C)c3ccccc32)c1
InChIKey: RDDSXDCLKRBLIT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 309.37, ALogP 2.74, HBA 3, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)OCO3)CC1.Cl
InChIKey: FNSIVCPMIAVRSE-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.45, ALogP 1.99, HBA 7, HBD 1, PSA 63.63, QED 0.78
Compound (SMILES): O=S(=O)(Nc1cnc2ccccc2c1)c1cc(Cl)ccc1Cl
InChIKey: KORLAIYENSBULC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.23, ALogP 4.34, HBA 3, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): O=C(N/N=C\c1ccc2c(c1)CCC2)c1ccccc1O
InChIKey: WAHZSOZHLCYJJD-WQRHYEAKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 280.33, ALogP 2.64, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCC(C)CC3)cc1Cl
InChIKey: FGEQEZGYSMGUQX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.94, ALogP 4.53, HBA 4, HBD 1, PSA 71, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCCc2sc(-c3ccc(Cl)cc3)nc2C)cc1C
InChIKey: JZOLIRFHIABBMR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.96, ALogP 4.69, HBA 4, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): Oc1nc(Nc2cccc(Cl)c2)sc1/C=C1\C=Nc2ccccc21
InChIKey: VABJJOYZMBJQBL-DHZHZOJOSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.83, ALogP 5.5, HBA 5, HBD 2, PSA 57.51, QED 0.65
Compound (SMILES): CCN1C(=O)/C(=C\N2CCCCCC2)SC1=S
InChIKey: DFRHNVHQCUUQAZ-MDZDMXLPSA-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 270.42, ALogP 2.58, HBA 4, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccccc4OC)CC3)nnc12
InChIKey: QAVBXNLXHZFQJE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.57, ALogP 2.42, HBA 9, HBD 0, PSA 84.97, QED 0.43
Compound (SMILES): CC1=CC(C2CC(=O)N(c3ccc(C)cc3)C2=O)CC2C(=O)N(c3ccc(C)cc3)C(=O)C12
InChIKey: CPQIYYIWZOCUGT-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 442.52, ALogP 3.95, HBA 4, HBD 0, PSA 74.76, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)CC1
InChIKey: DBWUIZGNBARRLJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 481.6, ALogP 4.22, HBA 4, HBD 1, PSA 79.37, QED 0.51