lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cc(Cl)cc(Cl)c1
InChIKey: XHAKQYGASGVARV-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 65200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 407.25, ALogP 3.91, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(C)cc3Cl)n2)cc1OC
InChIKey: VLOWCGWDFQVFIX-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 330.77, ALogP 4.38, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): CCCOc1ccc(CNC(=O)C2CCN(C(=O)c3sccc3-n3cccc3)CC2)cc1
InChIKey: RWQIWNUICUKDQA-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 451.59, ALogP 4.5, HBA 5, HBD 1, PSA 63.57, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1
InChIKey: WLFZGQISTWRINC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 311.34, ALogP 2.46, HBA 4, HBD 3, PSA 79.46, QED 0.81
Compound (SMILES): Cc1ccc(CNS(=O)(=O)CCNC(=O)c2ccccc2)cc1
InChIKey: YOCHUDMPYLHIOZ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 332.43, ALogP 1.84, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): CCN(CC)c1nc2c(-c3cccc(Br)c3)nnn2c2ccccc12
InChIKey: HCFMLEVANCZGOW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.29, ALogP 4.55, HBA 5, HBD 0, PSA 46.32, QED 0.51
Compound (SMILES): O=C(NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccccc1Cl
InChIKey: GBMDCNHNOOTCMB-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 410.85, ALogP 5.45, HBA 3, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): CCOc1ccccc1CNC(=O)CN1C(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: RBBHTQSZTWPJDG-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 485.61, ALogP 2.86, HBA 5, HBD 1, PSA 96.02, QED 0.62
Compound (SMILES): Cc1ccc(-c2cnc(NCc3ccc(C(F)(F)F)cc3)n2C)cc1
InChIKey: QXTPWTFPRAJIBC-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.37, ALogP 5.03, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1cccc(c1)Oc1ccc(c(O)c1)CC3N(C)CC2)N(C)CC4.Cl.Cl
InChIKey: SNFZOWCOEANLMI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 608.74, ALogP 6.86, HBA 8, HBD 1, PSA 72.86, QED 0.27
Compound (SMILES): COCc1cc(C)nc2sc3c(c12)NC(c1ccccc1C(=O)O)N(c1ccc(OC)cc1)C3=O
InChIKey: FIPGESOJGYKQNR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 489.55, ALogP 5.23, HBA 7, HBD 2, PSA 100.99, QED 0.38
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3ccccc3nc2Cc2ccc(C)cc2)cc1
InChIKey: ZLRWNIOMINNLSH-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 427.57, ALogP 5.82, HBA 4, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: WLOKDCIUHSXRCV-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 466.56, ALogP 4.41, HBA 5, HBD 1, PSA 84.94, QED 0.58
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)CN(c1ccncc1)C2
InChIKey: PKIUKTCBYHKBPD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.4, ALogP 2.16, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1S(=O)(=O)NC1CC1
InChIKey: NAPJXWXSIMKNIW-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 449.96, ALogP 2.75, HBA 5, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCc3cccc(OC)c3)c21
InChIKey: CCKZLRMNCFYGLL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 509.42, ALogP 3.24, HBA 5, HBD 1, PSA 92.78, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)N1CCC2(CC1)CCN(C(=O)c1csnn1)CC2
InChIKey: KRUKIRYGXUKEHU-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.49, ALogP 3.09, HBA 5, HBD 1, PSA 78.43, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CC(=O)N2
InChIKey: JAVHDMVZXOBZCE-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 489.6, ALogP 3.96, HBA 4, HBD 1, PSA 86.79, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)/C(C#N)=C\c2cn(Cc3ccc(C)cc3)c3ccccc23)c1
InChIKey: DPNOOQNHFZRPGX-STZFKDTASA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 421.5, ALogP 5.55, HBA 4, HBD 1, PSA 67.05, QED 0.33
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)Oc3ccc(Br)cc3)cc2)nc1
InChIKey: JQRCXXNICYWLTN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.26, ALogP 5.29, HBA 3, HBD 0, PSA 39.19, QED 0.45
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1cccs1
InChIKey: IBVMLFRDKCSIRY-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 489.63, ALogP 5.57, HBA 8, HBD 2, PSA 81.07, QED 0.33
Compound (SMILES): CC(C)c1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)COc4ccccc4)cc3)nc2s1
InChIKey: CSUQWUTZDYFWRQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 478.53, ALogP 3.65, HBA 9, HBD 1, PSA 111.89, QED 0.38
Compound (SMILES): COc1ccccc1OCCCn1c(C2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21
InChIKey: CUSWQRYXOQCZCS-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 = 10 nM (pChEMBL 8)
Descriptors: MW 475.98, ALogP 5.69, HBA 5, HBD 0, PSA 56.59, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC2)cc1
InChIKey: LVPYCCYRBXQBCX-DQEYMECFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 543.69, ALogP 2.74, HBA 5, HBD 3, PSA 132.88, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)CCn2nc(-c3ccccc3)c3ccccc3c2=O)c(C)c1
InChIKey: QPCNVYRTLGWETB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 397.48, ALogP 4.71, HBA 4, HBD 1, PSA 63.99, QED 0.53
Compound (SMILES): COC(=O)N1CCC2(CCCN(Cc3ccccc3)C2)CC1
InChIKey: DIPVPNBUIGTJNN-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 302.42, ALogP 3.13, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3cc(C)ccc3C)CC2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: XAIUINMTASLTGC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 536.7, ALogP 3.78, HBA 6, HBD 0, PSA 82.93, QED 0.5
Compound (SMILES): O=c1cnc2cnc(Oc3ccccc3)nc2n1Cc1cccs1
InChIKey: AGAINYKORDFPCM-UHFFFAOYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 336.38, ALogP 3.09, HBA 7, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: WYNBPYMFGATBTH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 445.49, ALogP 4.53, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): CCCCn1c(N)c(N(CCOC)C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(=O)[nH]c1=O
InChIKey: QOKRKSBSWKPWOQ-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 507.61, ALogP 1.39, HBA 8, HBD 2, PSA 147.8, QED 0.49
Compound (SMILES): Cn1nc(C(=O)NNC(=O)c2ccc(Cl)cc2)ccc1=O
InChIKey: SDKKPAZNHBAUII-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.71, ALogP 0.51, HBA 5, HBD 2, PSA 93.09, QED 0.79
Compound (SMILES): CNC(=O)Oc1ccccc1C(=O)Nc1ccccc1
InChIKey: BEECRKDUIIQEBI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.29, ALogP 2.66, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc3C2)oc2ccc(Br)cc12
InChIKey: BUQJLFRICISPJP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 370.25, ALogP 4.7, HBA 2, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): CCOc1ccc(OCC(=O)Nc2c(C(=O)Nc3ccc(C)cc3)oc3ccccc23)cc1
InChIKey: LBPLSDGKEZDOIP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 444.49, ALogP 5.41, HBA 5, HBD 2, PSA 89.8, QED 0.38
Compound (SMILES): COc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2
InChIKey: MTUHAUZFMUNFDD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 417.49, ALogP 2.28, HBA 5, HBD 3, PSA 113.6, QED 0.64
Compound (SMILES): CCCN1CCN(C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)CC1
InChIKey: HKQNRWUHZUDWRY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 343.38, ALogP 3.02, HBA 5, HBD 0, PSA 79.83, QED 0.62
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCCCCC4)c(=O)c3c2)cc1
InChIKey: LWEXJFDLHDDXLL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 469.56, ALogP 3.74, HBA 5, HBD 2, PSA 108.57, QED 0.57
Compound (SMILES): Cc1ccc(Cn2ccnc2SCC(=O)Nc2nnc(C)s2)cc1
InChIKey: QVFSGOZQZUYLLC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 359.48, ALogP 3.13, HBA 7, HBD 1, PSA 72.7, QED 0.68
Compound (SMILES): CC(Sc1nc2ccccc2c(=O)n1C)C(=O)N(C)C1CCCCC1
InChIKey: RRSNYSDIPCBRRP-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  1920 nM (pChEMBL 5.7170000076293945)
Descriptors: MW 359.5, ALogP 3.21, HBA 5, HBD 0, PSA 55.2, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1)C1CCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIKey: CONWIYKUDJOQTG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.55, ALogP 3.83, HBA 5, HBD 1, PSA 72.16, QED 0.48
Compound (SMILES): CSc1nnc2c(n1)OC(c1cccc(O)c1Cl)Nc1ccccc1-2
InChIKey: SHCCLTISFYHITE-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 372.84, ALogP 4.12, HBA 7, HBD 2, PSA 80.16, QED 0.65
Compound (SMILES): CCOC(=O)C1CCCN(C(=S)NC(=O)c2cc(Br)ccc2Cl)C1
InChIKey: HIJVVYVZEKJGFZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 433.76, ALogP 3.39, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=C(NCc1cccc(Br)c1)c1ccc(NC(=O)N2CCCCc3ccccc32)cc1
InChIKey: FKNYWKOQGQYBPX-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 478.39, ALogP 5.75, HBA 2, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): CN(C)c1ncc2ncc(=O)n(C3CC3)c2n1
InChIKey: XXGDWOOMPYLCJO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.26, ALogP 0.59, HBA 6, HBD 0, PSA 63.91, QED 0.76
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1CC2Cn3c(nc4ccccc43)C2N1c1ccccc1
InChIKey: VBBMAAFCQBWBOT-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 492.5, ALogP 5.2, HBA 5, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)c3c2c2ccccc2n3C)cc1
InChIKey: HTJDMNPQQKJLRS-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 551.65, ALogP 4.94, HBA 8, HBD 1, PSA 98.46, QED 0.26
Compound (SMILES): CCN(Cc1ccccc1)C(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIKey: JTLFARHCXPMBJG-KRWDZBQOSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 400.5, ALogP 2.94, HBA 5, HBD 0, PSA 66.92, QED 0.67
Compound (SMILES): Brc1cccc(-c2nnc(CN3CCN(c4ccccn4)CC3)o2)c1
InChIKey: TXXZRXOCRIUFRG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.28, ALogP 3.22, HBA 6, HBD 0, PSA 58.29, QED 0.67
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3c(-c4ccc5c(c4)OCO5)noc3-c3ccsc3)cc2)nc2ccccc12
InChIKey: YJLRLBPNNUFJEB-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1837 nM (pChEMBL 5.739999771118164)
Descriptors: MW 518.55, ALogP 7.38, HBA 7, HBD 1, PSA 94.68, QED 0.25
Compound (SMILES): CSc1ccc(CCNC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)cc1
InChIKey: VUEWWOOBQZTAOP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 451.62, ALogP 4.78, HBA 6, HBD 1, PSA 63.99, QED 0.39
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3nc(SCCOc4ccccc4)sc3c2)c1
InChIKey: YAEDWTHNSIGPCD-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 420.56, ALogP 6.03, HBA 5, HBD 1, PSA 51.22, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c1ccc(Cl)cc1
InChIKey: AUUOJLYLXOLPDI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.88, ALogP 3.89, HBA 4, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): O=C(O)c1ccc2nc(-c3cc4cc(F)ccc4oc3=O)[nH]c2c1
InChIKey: OKWWGBLRKCUUQI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.27, ALogP 3.17, HBA 4, HBD 2, PSA 96.19, QED 0.55
Compound (SMILES): COc1ccc(C2CC(=O)Oc3cc4c(cc32)OCO4)cc1
InChIKey: BZNBKJUSJPQYPH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.29, ALogP 2.86, HBA 5, HBD 0, PSA 53.99, QED 0.63
Compound (SMILES): CC1CCCCC1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: IDZAKSMNDYVMSB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 310.31, ALogP 2.04, HBA 6, HBD 1, PSA 111.68, QED 0.51
Compound (SMILES): CCc1cc2c(nc1CC)CCN(CC/C(C)=N/O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C2
InChIKey: ARUVJCBJOZWBGJ-OHXCDUNUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 605.69, ALogP 2.43, HBA 13, HBD 0, PSA 152.15, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O.[Cl-]
InChIKey: AJQWOUVFEBQHAN-UHFFFAOYSA-M
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 360.65, ALogP 7.74, HBA 0, HBD 0, PSA 0, QED 0.2
Compound (SMILES): CNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(OC)cc3)c2=O)CC1
InChIKey: CLKVXHLBGFBNSH-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 498.61, ALogP 2.1, HBA 8, HBD 2, PSA 111.43, QED 0.49
Compound (SMILES): COc1cc(C2N=C(O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccccc1
InChIKey: RNXGKDMTHSZFKJ-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 449.53, ALogP 4.39, HBA 7, HBD 2, PSA 83.39, QED 0.45
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2sc(C)nc2C)nc1C
InChIKey: VBNAMWOQSBRMMT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 325.42, ALogP 2.95, HBA 7, HBD 1, PSA 81.18, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)C(C)C)c(OC)c1
InChIKey: KGGLPVTZGXVEDO-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 475.57, ALogP 2.92, HBA 6, HBD 3, PSA 122.83, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1C(=O)N1CCCCC1)c1nsc2ccccc12
InChIKey: ARMJWVFYFZPUCG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.46, ALogP 4.17, HBA 4, HBD 1, PSA 62.3, QED 0.76
Compound (SMILES): CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)NC1(C#N)CCCCC1
InChIKey: NRJLLEHFIMXJJQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 359.5, ALogP 3.31, HBA 6, HBD 1, PSA 83.6, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1
InChIKey: FGFFYOBXIAOTJK-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 460.56, ALogP 3.82, HBA 6, HBD 0, PSA 75.63, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)Nc2nc3c(C)cccc3s2)cc1
InChIKey: KOBZIFOGQYSVFN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.46, ALogP 3.33, HBA 5, HBD 1, PSA 76.13, QED 0.77
Compound (SMILES): Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)NC(C)CCc3ccccc3)c(=O)c21
InChIKey: YEBWQUZXLMTFCQ-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 478.6, ALogP 4.85, HBA 5, HBD 1, PSA 68.92, QED 0.35
Compound (SMILES): COc1ccc(-n2c(=O)cnc3cnc(Oc4ccccc4)nc32)cc1
InChIKey: TZQZZCNKFCEGOS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.35, ALogP 2.98, HBA 7, HBD 0, PSA 79.13, QED 0.57
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccc3ccccc23)n1-c1ccc(Cl)cc1
InChIKey: BPRLIUHBFWPGGZ-SFQUDFHCSA-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 408.89, ALogP 6.36, HBA 3, HBD 0, PSA 34.89, QED 0.35
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3oc4ccccc4c32)cc1
InChIKey: RDXJVWUKGDTJTN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 459.46, ALogP 3.59, HBA 8, HBD 1, PSA 108.61, QED 0.4
Compound (SMILES): CC(=O)c1cccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)c1
InChIKey: BCYIUMPCEUVOMX-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 351.33, ALogP 3.23, HBA 4, HBD 1, PSA 63.99, QED 0.86
Compound (SMILES): COCCNC(=O)c1ccccc1NC(=O)c1nsc2ccccc12
InChIKey: DNDQUMKIMDHALO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 355.42, ALogP 2.92, HBA 5, HBD 2, PSA 80.32, QED 0.67
Compound (SMILES): O=C(OCc1cc(=O)n2nc(C3CC3)sc2n1)c1ccc(NC(=O)c2ccccc2F)cc1
InChIKey: FTRPTLNNXNGPHC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.48, ALogP 3.78, HBA 8, HBD 1, PSA 102.66, QED 0.44
Compound (SMILES): CN(C(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: AWWTZLBXPDMQCU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.39, ALogP 1.82, HBA 7, HBD 0, PSA 123.89, QED 0.42
Compound (SMILES): CCC1CN(S(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)c2cc(Cl)ccc2O1
InChIKey: KNDNGARMXITKNP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 448.93, ALogP 4.68, HBA 6, HBD 0, PSA 81.87, QED 0.56
Compound (SMILES): CCCCN(C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccccc1
InChIKey: UGCGXNNRGXOERX-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 422.57, ALogP 3.14, HBA 5, HBD 0, PSA 66.92, QED 0.66
Compound (SMILES): CCCCn1c(N)c(N(CC(C)C)C(=O)CSCc2c(C)noc2C)c(=O)[nH]c1=O
InChIKey: RQFSONCTMIDGPA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 437.57, ALogP 2.45, HBA 8, HBD 2, PSA 127.22, QED 0.58
Compound (SMILES): COc1cc(/C=C/c2ccc3cccc(O)c3n2)c(Br)cc1O
InChIKey: YOCHPEADEQUVAH-SOFGYWHQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.22, ALogP 4.59, HBA 4, HBD 2, PSA 62.58, QED 0.71