lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c2ccccc2n1
InChIKey: QMKFKRSXYDPTPN-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 360.37, ALogP 3, HBA 5, HBD 0, PSA 76.57, QED 0.53
Compound (SMILES): Cc1cc(F)ccc1NCc1cccnc1
InChIKey: WEMBFRCFMILBNB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 216.26, ALogP 3.14, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): CCC(C(=O)NCCCN1CCOCC1)n1c2ccccc2c2nc(=O)cc(C)n21
InChIKey: MLBLGXUQVBUGLK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.51, ALogP 1.75, HBA 7, HBD 1, PSA 80.87, QED 0.6
Compound (SMILES): COCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCCC1
InChIKey: WYMWYIQTKUGUQH-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.45, ALogP 2.38, HBA 6, HBD 1, PSA 91.14, QED 0.79
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)NC2CCCCCC2)ccc1F
InChIKey: WQDMMQULYZRSHV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.95, ALogP 4.74, HBA 4, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccc(F)cc1)NCc1ccco1
InChIKey: MNHHHKMGQODCHR-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 448.48, ALogP 4.37, HBA 7, HBD 2, PSA 93.18, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc(-c3cc(=O)oc4cc(OC)c(OC)c(OC)c34)cc2)cc1F
InChIKey: BBQFIZOBRZOLAG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.44, ALogP 5.3, HBA 6, HBD 0, PSA 67.13, QED 0.38
Compound (SMILES): Cc1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1
InChIKey: OBRXRRMMENPDHL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.39, ALogP 3.02, HBA 3, HBD 1, PSA 26.71, QED 0.94
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2snc3ccc(Cl)cc23)CC1
InChIKey: QGMLXEIHZZLDDD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 375.84, ALogP 3.14, HBA 5, HBD 0, PSA 66.65, QED 0.69
Compound (SMILES): Cc1cc(OC(C)C(=O)NNC(=O)Nc2ccc(F)cc2F)cc(C)c1Cl
InChIKey: KNSWIKBFSBLVPB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.81, ALogP 3.86, HBA 3, HBD 3, PSA 79.46, QED 0.69
Compound (SMILES): Cl.N=C(N)NC(=N)Nc1ccc(SC(F)(F)F)cc1
InChIKey: QQSNDWJEVQKWPW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.28, ALogP 2.13, HBA 3, HBD 5, PSA 97.78, QED 0.32
Compound (SMILES): CC1CCC(NC(=O)CCNC(=O)c2ccc(Br)cc2)CC1
InChIKey: FTPCZMYEGAETHP-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 367.29, ALogP 3.26, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CCc1ccc(N2CCn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)cc1
InChIKey: NLTXGNMBZUCJLF-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 429.52, ALogP 3.24, HBA 7, HBD 0, PSA 65.06, QED 0.47
Compound (SMILES): COc1cc(CN2CCCC(CO)(Cc3ccccc3)C2)ccc1O
InChIKey: MUMHCQHBISYEPQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.45, ALogP 3.22, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): C/C(CCN1CCCc2nc(C)c(C)cc21)=N\O[C@@H](C)CN1CCCc2nc(C)c(C)cc21
InChIKey: LMNOKOKSRGEJLQ-CQGIGXBHSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.64, ALogP 5.09, HBA 6, HBD 0, PSA 53.85, QED 0.44
Compound (SMILES): Cc1csc(SCC(=O)NC(C)C2CC3CCC2C3)n1
InChIKey: RHAXHHTZOWWQJW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 310.49, ALogP 3.48, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): O=C(CSCC(=O)N1CCCc2ccccc21)Nc1nc(-c2ccccc2)cs1
InChIKey: GPVHHJXZSYWRHH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 423.56, ALogP 4.46, HBA 5, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): Cc1ccc(-c2cn3c(n2)CCCC3)cc1.Cl
InChIKey: BCJBFAHAMCWLQO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 212.3, ALogP 3.19, HBA 2, HBD 0, PSA 17.82, QED 0.71
Compound (SMILES): CC1CCc2c(sc(NC(=O)C3=COCCO3)c2C(N)=O)C1
InChIKey: GVZPXLRJSGCMBS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 322.39, ALogP 1.8, HBA 5, HBD 2, PSA 90.65, QED 0.89
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIKey: LBGUBLLFETWTCX-VQHVLOKHSA-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 459.5, ALogP 2.64, HBA 8, HBD 1, PSA 101.55, QED 0.38
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)NCc1cccs1
InChIKey: BBELYNPZGVDRGS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.85, ALogP 4.12, HBA 3, HBD 2, PSA 33.62, QED 0.51
Compound (SMILES): CCOc1ccc(Nc2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(OC)cc23)cc1
InChIKey: ACLJHFKYBFQIBP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.54, ALogP 5.53, HBA 6, HBD 1, PSA 77.52, QED 0.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1cccc2cc3ccccc3cc12)C(C)C.O=CO
InChIKey: HNEDBCKLDWKQMH-PQTQIQNKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 448.57, ALogP 3.18, HBA 4, HBD 4, PSA 99.33, QED 0.4
Compound (SMILES): COc1ccc(/C=C(/NC(=O)c2ccccc2)c2nc3cc(Cl)ccc3[nH]2)cc1OC
InChIKey: HRSXSWWHSPEDHY-UDWIEESQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.9, ALogP 5.16, HBA 4, HBD 2, PSA 76.24, QED 0.44
Compound (SMILES): Cc1csc(NC(=O)c2cccc(C)c2C)n1
InChIKey: VNRQQOWKTNBCAE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.34, ALogP 3.32, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)cc1
InChIKey: NESWJROMVQRKKI-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 311.38, ALogP 4.3, HBA 3, HBD 1, PSA 59.31, QED 0.9
Compound (SMILES): CSc1ccc(CCNC(=O)C(C)n2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)cc1
InChIKey: BXHYWUFXGMWXHS-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 460.6, ALogP 4.45, HBA 6, HBD 1, PSA 68.92, QED 0.41
Compound (SMILES): O=C1N2CCCc3cccc(c32)C12Nc1ccccc1S2
InChIKey: RTPJIANPZOSOFC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.38, ALogP 3.35, HBA 3, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): Cc1noc(C)c1COc1cccc(C(=O)Oc2ccc3c(c2)OCO3)c1
InChIKey: RQLJTRHYAIIOIC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.36, ALogP 3.82, HBA 7, HBD 0, PSA 80.02, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(SCC(=O)NCCc1ccccc1)CC(C)(C)O2
InChIKey: AFOTVSJJNDZGNM-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 385.53, ALogP 4.39, HBA 4, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): O=C(OCCCNC1=NS(=O)(=O)c2ccccc21)c1ccc(F)cc1
InChIKey: HVBOFIZFIWSGQO-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 362.38, ALogP 2.11, HBA 5, HBD 1, PSA 84.83, QED 0.65
Compound (SMILES): O=c1c2cnn(-c3ccccc3)c2ncn1Cc1cccc(Cl)c1
InChIKey: ZVBMHFRNJGFTLD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.78, ALogP 3.28, HBA 5, HBD 0, PSA 52.71, QED 0.58
Compound (SMILES): Clc1ccccc1/C=C/c1nc(-c2cccnc2)no1
InChIKey: CIDMAYUPLJVEGS-BQYQJAHWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 283.72, ALogP 3.96, HBA 4, HBD 0, PSA 51.81, QED 0.73
Compound (SMILES): O=C(CCCCCNc1nc(S)nc2ccccc12)NCCc1ccc(Cl)cc1
InChIKey: LSXSGIVZPJMQNP-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 428.99, ALogP 4.9, HBA 5, HBD 3, PSA 66.91, QED 0.24
Compound (SMILES): O=C1Nc2ccccc2C1(O)c1ccccc1O
InChIKey: YSECVRWSKRIOBZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 241.25, ALogP 1.58, HBA 3, HBD 3, PSA 69.56, QED 0.71
Compound (SMILES): O=c1oc(-c2ccc(F)cc2)nc2ccsc12
InChIKey: WAESZBXXLFRQBF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 247.25, ALogP 3.06, HBA 4, HBD 0, PSA 43.1, QED 0.66
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nnc(C)n2CC2CCCO2)cc1
InChIKey: CVDABLHLBXHXNX-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 = 100 nM (pChEMBL 7)
Descriptors: MW 376.48, ALogP 2.9, HBA 7, HBD 1, PSA 78.27, QED 0.71
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3ccc(OCC)cc3)c2)c1C
InChIKey: VBUIBSKMVDCTJJ-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.55, ALogP 6.28, HBA 5, HBD 1, PSA 69.56, QED 0.31
Compound (SMILES): CCOC(=O)c1[nH]cnc1C(=O)Nc1ccccn1
InChIKey: NLPHFAQEHGHOLE-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 260.25, ALogP 1.23, HBA 5, HBD 2, PSA 96.97, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(C)cc2)SCC3)c(C(=O)OCC)c1C
InChIKey: YBSJGTUAIZHHEG-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 573.72, ALogP 4.64, HBA 11, HBD 1, PSA 116.59, QED 0.22
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1
InChIKey: QVGCNERAKXAVNE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.27, ALogP 4.91, HBA 4, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1ccc2c(c1)OCO2
InChIKey: GXLWIOWJHLZJLS-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 482.56, ALogP 2.58, HBA 9, HBD 1, PSA 94.92, QED 0.39
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3nc(NCc4ccc(F)cc4)ccc3c2)CC1
InChIKey: MSXKYKJPZKMPGM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.52, ALogP 4.41, HBA 4, HBD 1, PSA 62.3, QED 0.67
Compound (SMILES): CN1C(=O)c2ccc(N3CCCC3)cc2C1=O
InChIKey: BUSNFAONONZYCM-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 230.27, ALogP 1.51, HBA 3, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): Br.CCn1c(=N)n(CC(=O)OC)c2ccccc21
InChIKey: TWIUADMBHBQTRD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 233.27, ALogP 1.12, HBA 5, HBD 1, PSA 60.01, QED 0.81
Compound (SMILES): COc1cc(CNn2nnnc2N)cc(Br)c1OCc1c(Cl)cccc1Cl
InChIKey: NPLRQONUDJNTDV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.15, ALogP 3.66, HBA 8, HBD 2, PSA 100.11, QED 0.54
Compound (SMILES): COc1ccc(CCNCC(O)COc2c(C)cccc2C)cc1OC.O=C(O)C(=O)O
InChIKey: LNCKFAURKWVZJY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.47, ALogP 2.89, HBA 5, HBD 2, PSA 59.95, QED 0.64
Compound (SMILES): CCOc1cc(N=C(S)N2CCC(C(N)=O)CC2)c(C(=O)OC)cc1OCC
InChIKey: CRFRKVDTPXANEI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.51, ALogP 2.39, HBA 6, HBD 2, PSA 103.45, QED 0.31
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: NSEKTJBXFWIVMK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.43, ALogP 4.5, HBA 7, HBD 1, PSA 131.57, QED 0.26
Compound (SMILES): COc1ccc(Cc2noc(CN(C)CC3CCN(Cc4ccccc4)CC3)n2)cc1OC
InChIKey: YFRDINVOUNKJNA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450.58, ALogP 4.02, HBA 7, HBD 0, PSA 63.86, QED 0.46
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: JQPJMBGWRYSETG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.51, ALogP 3.68, HBA 4, HBD 0, PSA 74.76, QED 0.57
Compound (SMILES): CN1C2CCC1/C(=C\c1ccccc1F)C(=O)/C2=C/c1ccccc1F
InChIKey: JDRBRETYDWGKPP-UNZYHPAISA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 351.4, ALogP 4.48, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CN(C)c1cccc(C(=O)N/C=C/n2cnc3cc(C(F)(F)F)ccc32)c1
InChIKey: NKVLEEPTXGKSIC-CMDGGOBGSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 374.37, ALogP 3.98, HBA 4, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): O=C(OCn1cncn1)c1ccc(Cl)cc1Cl
InChIKey: BNXNZYLIALZAMV-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 272.09, ALogP 2.4, HBA 5, HBD 0, PSA 57.01, QED 0.8
Compound (SMILES): N#Cc1ccc(Oc2ccc(-c3nc4ccccc4nc3-c3ccccc3)cc2)cc1C#N
InChIKey: RVGHGVDOCRJXRM-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 424.46, ALogP 6.5, HBA 5, HBD 0, PSA 82.59, QED 0.33
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1
InChIKey: PIWSGATWUVNMPY-IZZDOVSWSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 378.84, ALogP 2.82, HBA 4, HBD 2, PSA 92.34, QED 0.78
Compound (SMILES): O=C(NCc1ccco1)c1cnn2cccnc12
InChIKey: OXPLSZQIKJRTCN-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 242.24, ALogP 1.25, HBA 5, HBD 1, PSA 72.43, QED 0.75
Compound (SMILES): CCOP(=O)(OCC)C(O)c1cc(OC)c(OC)c(OC)c1
InChIKey: RVUGFLTYTFUSGR-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 334.31, ALogP 2.97, HBA 7, HBD 1, PSA 83.45, QED 0.7
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2)cc1
InChIKey: MUPMMNKROLDOPJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 454.56, ALogP 2.71, HBA 7, HBD 1, PSA 110.08, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)OCC(=O)NC1CCCC1
InChIKey: GLUKHDOQFUZNHX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 277.32, ALogP 1.91, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CC1(C)Cc2nc3sc4c(SCC(=O)NCc5ccco5)ncnc4c3cc2CO1
InChIKey: JJYUYDOGIPUCJH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.55, ALogP 4.09, HBA 8, HBD 1, PSA 90.14, QED 0.37
Compound (SMILES): CCOc1ccccc1N=C(S)Nn1cnnc1
InChIKey: BDCQQYBDUDNOKI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 263.33, ALogP 1.84, HBA 5, HBD 2, PSA 64.33, QED 0.5
Compound (SMILES): CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)N(C)CC(=O)Nc3ccccc3Cl)cc2)cc1
InChIKey: WTBGCJYVPQZDJI-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 494.93, ALogP 4.19, HBA 6, HBD 1, PSA 102.01, QED 0.37
Compound (SMILES): CCOC(=O)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1C
InChIKey: PCVTURWWWFBDIT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.36, ALogP 3.18, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): O=C(NCCCSc1ccccc1)c1cccnc1
InChIKey: LGCJABHTUPPABO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.37, ALogP 2.99, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): Cc1ccc(-c2csc3ncnc(NCCC(=O)O)c23)cc1.Cl
InChIKey: JFTHEUXCQGZNFC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.38, ALogP 3.55, HBA 5, HBD 2, PSA 75.11, QED 0.75
Compound (SMILES): CC1CCCC(C)N1C(=O)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21
InChIKey: GHHILXANPAUNRE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.59, ALogP 4.29, HBA 7, HBD 1, PSA 85.69, QED 0.53
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIKey: IXAHDCRYEUYPBG-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 512.55, ALogP 3.29, HBA 8, HBD 2, PSA 135.94, QED 0.34
Compound (SMILES): CCOC(=O)CN1C(=O)CC(C[C@@H](O)C2C[C@@H](C)C[C@H](C)C2=O)CC1=O
InChIKey: KWCVNASRVVSXHH-LYUYJPIDSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.44, ALogP 1.32, HBA 6, HBD 1, PSA 100.98, QED 0.56
Compound (SMILES): O=C1C([N-]S(=O)(=O)c2cccs2)=C([n+]2ccc(CCCc3ccccc3)cc2)C(=O)c2ccccc21
InChIKey: ZHELPITUSPZGGN-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 514.63, ALogP 5.22, HBA 5, HBD 0, PSA 86.26, QED 0.3
Compound (SMILES): Cc1ccc(CN2CCSc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc32)cc1
InChIKey: NRGYIMBCKDUBDA-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 471.67, ALogP 5.5, HBA 4, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1
InChIKey: SZNKUAOMIYFUHO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.41, ALogP 4.23, HBA 5, HBD 1, PSA 73.22, QED 0.59
Compound (SMILES): CC(=O)NCCc1ccc(S(=O)(=O)Nc2cccnc2)cc1
InChIKey: YFVVMTWDTLOOPR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 319.39, ALogP 1.56, HBA 4, HBD 2, PSA 88.16, QED 0.85
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(\C)NC(C)c2ccccc2)C1=O
InChIKey: QPHBSLCWVYHVAJ-SQFISAMPSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 329.4, ALogP 2.49, HBA 4, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): NC(=O)C1CCN(C(=O)CN2CCCc3ccccc32)CC1
InChIKey: FVABUMKGVYCADC-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.39, ALogP 1.16, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCCCC1
InChIKey: JBLKPRKOUYFGEH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 537.67, ALogP 4.17, HBA 7, HBD 2, PSA 135.35, QED 0.38
Compound (SMILES): COC(C(=O)Nc1c(F)cccc1F)c1ccccc1
InChIKey: XXCFHBZIMWCJII-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.27, ALogP 3.29, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccc(F)cc1
InChIKey: NEYVPAWWSHFUOH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.43, ALogP 3.55, HBA 4, HBD 2, PSA 91.65, QED 0.85
Compound (SMILES): CCn1ccnc1CN1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1
InChIKey: UGQSUYPJGFCERC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.5, ALogP 4.25, HBA 4, HBD 0, PSA 38.13, QED 0.63
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CSc1sc2c(O)cc(O)nc2c1C#N
InChIKey: UWTAYGKZYAQHDW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.89, ALogP 4.27, HBA 7, HBD 3, PSA 106.24, QED 0.56
Compound (SMILES): CCOC(=O)CN1C(=O)CSc2ccccc21
InChIKey: SVCWFHUVHSQFAD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.31, ALogP 1.69, HBA 4, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): CCOc1ccc(CCNC(=O)COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OCC
InChIKey: ZXZBZYHLVBWLGG-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 476.48, ALogP 2.93, HBA 9, HBD 1, PSA 135.46, QED 0.26
Compound (SMILES): CN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccccc1
InChIKey: UXLCRCJKSOCKIW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 310.42, ALogP 1.71, HBA 3, HBD 0, PSA 57.69, QED 0.85