lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1
InChIKey: UQFZNILIHVLHIK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.58, ALogP 2.78, HBA 7, HBD 1, PSA 105.4, QED 0.63
Compound (SMILES): COC(=O)c1cc(Cl)c(N)cc1OC
InChIKey: ALYQFGBPEGLBLW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 215.64, ALogP 1.72, HBA 4, HBD 1, PSA 61.55, QED 0.6
Compound (SMILES): C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: NATZYCWODNPARP-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 477.63, ALogP 4.1, HBA 7, HBD 0, PSA 63.49, QED 0.34
Compound (SMILES): CCOc1ccccc1N=C(S)Nc1ccccc1F
InChIKey: FGMVXDLCOWYYQV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 290.36, ALogP 4.25, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): C[C@@H]1CN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)[C@@H](C)CN1
InChIKey: FJOZYALHMAXCFN-BDAKNGLRSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 388.68, ALogP 3, HBA 4, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): COc1ccc(NC(S)=NC(C)c2ccncc2)cc1OC
InChIKey: QUELKNWCLXOHQR-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 317.41, ALogP 3.56, HBA 4, HBD 2, PSA 55.74, QED 0.5
Compound (SMILES): CCC1CN(C(=O)Nc2cccc(C)c2)c2cc(C)ccc2O1
InChIKey: LQEHRDHPSSJMCY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.4, ALogP 4.51, HBA 2, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CC(C)CN1CC[C@@]2(CCCN(C(=O)c3ccncc3)C2)C1
InChIKey: IJGJSVVUKVPMGI-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.43, ALogP 2.67, HBA 3, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): O=C(CSc1nc2ccccc2nc1Cc1ccc(F)cc1)Nc1ccc2c(c1)OCO2
InChIKey: BRPHMWVBXVUXQR-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 447.49, ALogP 4.82, HBA 6, HBD 1, PSA 73.34, QED 0.43
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)o1
InChIKey: JMPODLQZUMSVBA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 375.51, ALogP 2.74, HBA 4, HBD 1, PSA 65.79, QED 0.88
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccc(Br)cc1
InChIKey: ANSALYLOORYKNC-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4425 nM (pChEMBL 5.349999904632568)
Descriptors: MW 332.24, ALogP 4.2, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCn1c(/C=C/c2ccccc2F)nc2ccccc2c1=O
InChIKey: HLMJJBGQNRQJLY-VAWYXSNFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.33, ALogP 3.73, HBA 3, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): Cc1cccc(-n2c(S)nnc2Cn2nc(C)c([N+](=O)[O-])c2C)c1
InChIKey: LSXPJLREELNKNA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.4, ALogP 2.63, HBA 8, HBD 1, PSA 91.67, QED 0.45
Compound (SMILES): CCCNC(=O)c1ccc(SCC(=O)N(CC)CC)c([N+](=O)[O-])c1
InChIKey: XALJGYWBWWVTHV-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 353.44, ALogP 2.7, HBA 5, HBD 1, PSA 92.55, QED 0.42
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc(C3CC3)nc3c2nnn3Cc2ccccc2Cl)CC1
InChIKey: RUBFHCYHYKVYFW-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 463.93, ALogP 3.36, HBA 8, HBD 0, PSA 93.18, QED 0.45
Compound (SMILES): COc1cc2nc(COc3ccccc3[N+](=O)[O-])oc(=O)c2cc1OC
InChIKey: BJSCEFMPZLTJAD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.31, ALogP 2.69, HBA 8, HBD 0, PSA 113.93, QED 0.49
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2cccc3cccnc23)c1
InChIKey: JCHPDQCUSCWSPY-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.39, ALogP 3.05, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): CC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NNc1ccccc1)C(C)C.O=CO
InChIKey: LXLNREBQAWPWJK-XJPBFQKESA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.46, ALogP 0.51, HBA 5, HBD 5, PSA 125.35, QED 0.41
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)Nc2cccnc2)cc1
InChIKey: QYAVTZYOKWKLJT-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 290.39, ALogP 3.08, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1ccccc1
InChIKey: XKXKLQUEFACDDZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.35, ALogP 3.09, HBA 6, HBD 1, PSA 85.84, QED 0.62
Compound (SMILES): O=C(CCSCc1cccc(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: XIVTWBPVGXUCLH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 409.38, ALogP 4.97, HBA 3, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): COc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)sc2c1
InChIKey: JWVWYQTVJAVMCG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 489.6, ALogP 3.35, HBA 9, HBD 1, PSA 114.38, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CN2C(=O)CN(C)C(=O)c3ccccc32)cc1
InChIKey: JHJHNYRKLYZULO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 1.7, HBA 4, HBD 2, PSA 98.82, QED 0.84
Compound (SMILES): CCn1c(SCC(=O)NCc2cccs2)nnc1-c1ccco1
InChIKey: YPSDHEWYCYSXCB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 348.45, ALogP 3.03, HBA 7, HBD 1, PSA 72.95, QED 0.66
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3ccccc3)nc2c1)c1ccco1
InChIKey: MMNYZUCQZFQGIX-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 303.32, ALogP 4.08, HBA 3, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): Cn1c(=O)c2ncn(CC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c2n(C)c1=O
InChIKey: IABMUKYFUPBYAS-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 466.42, ALogP 0.93, HBA 9, HBD 1, PSA 103.39, QED 0.61
Compound (SMILES): Cn1c(SCC(N)=O)nc2c([nH]c3ccccc32)c1=O
InChIKey: UWZONKXDIDEOPA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 288.33, ALogP 0.99, HBA 5, HBD 2, PSA 93.77, QED 0.55
Compound (SMILES): O=C1NC[C@H](c2ccccc2)OC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H]1CC(=O)N(CCO)Cc1ccccc1
InChIKey: XLVFAOACBLRJTI-FLZRJFTISA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 33723 nM (pChEMBL 4.46999979019165)
Descriptors: MW 586.7, ALogP 5.15, HBA 5, HBD 2, PSA 95.94, QED 0.27
Compound (SMILES): CC(C)(C)C(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(=O)C(C)(C)C)c(=O)c3cc2c1=O
InChIKey: FFVNMUMIHFMYNW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.49, ALogP 1.09, HBA 10, HBD 0, PSA 130.74, QED 0.49
Compound (SMILES): COCCCNC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccc(C)cc3)cc2)c(=O)c2ccccc21
InChIKey: OVOPIIKMQPINRL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 528.61, ALogP 2.6, HBA 7, HBD 2, PSA 111.43, QED 0.29
Compound (SMILES): Cc1cc(C=O)c(C)n1CC1CCCO1
InChIKey: CUEZTQJBZXOTCJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 207.27, ALogP 2.1, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): Cc1ccc2nc(-c3ccccc3F)c(Nc3ccc(Cl)cc3)n2c1
InChIKey: IBQXIWQTSPKKNX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.81, ALogP 5.85, HBA 3, HBD 1, PSA 29.33, QED 0.5
Compound (SMILES): CC(c1ccccc1)[n+]1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FESDIIVDPAZMPN-UHFFFAOYSA-M
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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 184.26, ALogP 2.58, HBA 0, HBD 0, PSA 3.88, QED 0.63
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCc2ccccc2C1
InChIKey: WDNZWJPWUWUXFK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 439.56, ALogP 3.32, HBA 6, HBD 1, PSA 63.27, QED 0.68
Compound (SMILES): CCc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCC4CCCO4)c(=O)c3c2)cc1
InChIKey: KARWPORGGGNNIJ-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 469.56, ALogP 2.82, HBA 5, HBD 2, PSA 108.57, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIKey: NWVSLTKZMUGMCM-JXMROGBWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 305.3, ALogP 4.67, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): COc1ccccc1CNC(=O)c1[nH]nc2ccccc12
InChIKey: GMMPUMVNJWOVBB-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 281.31, ALogP 2.5, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): O=C(Cn1cc(SCc2cccc(Cl)c2)c2ccccc21)N1CCCCC1
InChIKey: ARGUKIHJQLULGB-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 398.96, ALogP 5.6, HBA 3, HBD 0, PSA 25.24, QED 0.52
Compound (SMILES): c1ccc2nc(C3=NCCN3)cnc2c1
InChIKey: MQSSFHXQKUSFIW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 198.23, ALogP 0.98, HBA 4, HBD 1, PSA 50.17, QED 0.74
Compound (SMILES): N#CCCCc1cc2ccccc2cn1
InChIKey: WNFFLHJDFSCVLI-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 196.25, ALogP 3.08, HBA 2, HBD 0, PSA 36.68, QED 0.71
Compound (SMILES): CCCCN=C(S)N=Nc1c(O)[nH]c2ccccc12
InChIKey: OOKWEWQUOCIRHD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.37, ALogP 4.04, HBA 3, HBD 3, PSA 73.1, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)N(C)c2nnc(-c3ccncc3)s2)cc1
InChIKey: CQORWZAGZIEMAB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.38, ALogP 3.19, HBA 5, HBD 0, PSA 58.98, QED 0.75
Compound (SMILES): CC(C)(C)C(=O)NC(=S)Nc1ccccn1
InChIKey: PWSNAGHNKCDBMG-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 237.33, ALogP 1.94, HBA 3, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1N1C(=O)C2CCCN2C1c1cccc(F)c1
InChIKey: ACZFESORWKUUIJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.82, ALogP 4, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Cc1ccc2sc(-c3ccc(NC(=O)/C=C\C(=O)O)cc3)nc2c1
InChIKey: PEXIQNCFSAYDOH-HJWRWDBZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.39, ALogP 3.85, HBA 4, HBD 2, PSA 79.29, QED 0.71
Compound (SMILES): CCCCc1ccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1
InChIKey: YZYYMMMDOLXXLV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 390.53, ALogP 3.7, HBA 6, HBD 1, PSA 74.13, QED 0.8
Compound (SMILES): CC(O)[C@H]1CNC(=O)C(=O)N1CCCCC1CCCCC1
InChIKey: JUNZTZBKNKMADQ-TYZXPVIJSA-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 296.41, ALogP 1.44, HBA 3, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): COc1ccc(CNC(=O)c2cc3cccc(OC)c3oc2=O)cc1
InChIKey: DIYLLPPXPJCVLY-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 339.35, ALogP 2.74, HBA 5, HBD 1, PSA 77.77, QED 0.72
Compound (SMILES): Cc1sc(Cc2nc(O)cs2)nc1-c1ccccc1
InChIKey: RJEADPAJVSGAAR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 288.4, ALogP 3.87, HBA 5, HBD 1, PSA 46.01, QED 0.8
Compound (SMILES): C/C=C1/CN2C3CC1C(CO)(C(=O)OC)C2Cc1c3n(C)c2ccccc12
InChIKey: IWEYXWIPVZEVPT-PQMHYQBVSA-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 366.46, ALogP 2.58, HBA 5, HBD 1, PSA 54.7, QED 0.66
Compound (SMILES): CC(=O)c1ccc(OCc2cc(C(=O)NC(C)c3cnn(C)c3)no2)cc1
InChIKey: FYZNONZCRICVPO-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 368.39, ALogP 2.68, HBA 7, HBD 1, PSA 99.25, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIKey: WXTQEVVFJWKQQN-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 326.35, ALogP 2.97, HBA 5, HBD 0, PSA 72.68, QED 0.49
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCCCC2)cc1
InChIKey: FFXVNEGIEKMEFL-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 278.38, ALogP 2.2, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CSc1nc(O)c2c(n1)CCC2
InChIKey: NEVRFGGQQBFELV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 339.42, ALogP 3.93, HBA 6, HBD 1, PSA 72.04, QED 0.57
Compound (SMILES): O=C(COC(=O)c1cc(O)nc2ccccc12)NCc1ccc(Cl)cc1
InChIKey: QCFRRZOEHPSMGA-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 370.79, ALogP 3.07, HBA 5, HBD 2, PSA 88.52, QED 0.67
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2c(=O)cc(C)c3c(C)nn(-c4ccc(C)cc4)c32)cc1Cl
InChIKey: RWKPLYXIODLIMF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 480.95, ALogP 4.42, HBA 7, HBD 1, PSA 87.38, QED 0.44
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccc(C(=O)NC4CCCC4)cc32)cc1
InChIKey: JFXXYLXDBGINIA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 530.58, ALogP 3.51, HBA 8, HBD 2, PSA 124.57, QED 0.34
Compound (SMILES): CCSc1nnc2c(n1)OC=Nc1ccc(Br)cc1-2
InChIKey: WIRRDWCHYBGZTC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.2, ALogP 3.47, HBA 6, HBD 0, PSA 60.26, QED 0.79
Compound (SMILES): O=C(c1ccc(O)cc1)c1ccc(C(=O)c2ccc(O)cc2)cc1
InChIKey: ADUODNZKKNUWBZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.33, ALogP 3.56, HBA 4, HBD 2, PSA 74.6, QED 0.72
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccncc1)c1ccc2c(c1)OCO2
InChIKey: HSUSCEUDTZMNEH-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 437.45, ALogP 1.72, HBA 8, HBD 1, PSA 101.43, QED 0.68
Compound (SMILES): CC(=O)N1C(C(=O)O)Cc2c([nH]c3ccccc23)C1C
InChIKey: OSXCHCJGSVTSSB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 272.3, ALogP 2.09, HBA 2, HBD 2, PSA 73.4, QED 0.83
Compound (SMILES): CCCOC(=O)Nc1cc(OC)c(Cl)cc1OC
InChIKey: GNUODDXYZFOHEU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.72, ALogP 3.32, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): COc1ccc2sc(N(CCCN(C)C)C(=O)c3nc4ccccc4s3)nc2c1.Cl
InChIKey: KOYMOXLFZVZXPD-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 426.57, ALogP 4.51, HBA 7, HBD 0, PSA 58.56, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1
InChIKey: GIGGQBJYGOWIPY-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 367.5, ALogP 2.69, HBA 5, HBD 1, PSA 51.71, QED 0.82
Compound (SMILES): Cl.O=C(CC(Nc1ccc(F)cc1)c1ccccc1)c1ccccc1
InChIKey: ZMOVNLDLGGWFMT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.38, ALogP 5.25, HBA 2, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): CC(=O)NCCSCCNC(C)=O
InChIKey: MTKKSVZRQYFVME-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 204.29, ALogP -0.01, HBA 3, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): O=S1(=O)N=C(NCc2ccco2)c2ccccc21
InChIKey: QLESNUQMKFIQBU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 262.29, ALogP 1.52, HBA 4, HBD 1, PSA 71.67, QED 0.89
Compound (SMILES): NC(=NOC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccncc1
InChIKey: JBEZWUVZLJXVKU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.27, ALogP 1.23, HBA 7, HBD 1, PSA 129.94, QED 0.28
Compound (SMILES): O=C1OC(c2ccccc2)(c2ccccc2)N2CCN(C(=O)NCc3ccc(F)cc3)CC12
InChIKey: OFXXHUFGFRCOAG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 138.6 nM (pChEMBL 6.860000133514404)
Descriptors: MW 445.49, ALogP 3.48, HBA 4, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): COc1ccc2c(c1)CCc1c-2nc2ccccc2c1N1CCOCC1
InChIKey: LKBYWBCEXWIRLK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.43, ALogP 3.85, HBA 4, HBD 0, PSA 34.59, QED 0.71
Compound (SMILES): CCOc1ccc([N+]2=C3CCCCN3C(O)(c3ccc(F)cc3)C2)cc1.[Br-]
InChIKey: CEQBZRMYQPXHBJ-UHFFFAOYSA-M
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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.43, ALogP 3.61, HBA 3, HBD 1, PSA 35.71, QED 0.85
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1ccc(F)cc1
InChIKey: PCPGFUCJDSXMAF-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 300.34, ALogP 2.86, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCSC2CCCCC2)ccc1C
InChIKey: FVMYAXSJHMYMIM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.64, ALogP 4.9, HBA 4, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): CCCCn1c(SCC(=O)N2CC(C)CC(C)C2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: OVKIEHDELACWGH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.62, ALogP 3.08, HBA 6, HBD 1, PSA 98.29, QED 0.67
Compound (SMILES): Cc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc1C(=O)N(C)C
InChIKey: YZGCPFMWCIGAMN-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 368.8, ALogP 2.97, HBA 6, HBD 1, PSA 105.44, QED 0.66
Compound (SMILES): C=CCc1ccc(OCCCCN2CCC(C)CC2)c(OC)c1
InChIKey: MOBSJSNFEZUXJF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.47, ALogP 4.31, HBA 3, HBD 0, PSA 21.7, QED 0.5
Compound (SMILES): O=C1/C(=C/c2ccc(Br)cc2)Oc2cc(O)ccc21
InChIKey: CTOBLBRFEVYPRN-AUWJEWJLSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.14, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): CC(=O)c1sc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)nc1-c1ccccc1
InChIKey: HNNCQLGPZUPZIA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.47, ALogP 2.9, HBA 6, HBD 1, PSA 96.44, QED 0.47
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)cc1)c1cccc(F)c1
InChIKey: DDAHKBSDPXTOGV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 284.33, ALogP 3.68, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): O=C(Nc1ccccc1)N(O)c1ccc(Cl)cc1
InChIKey: VPKUSXKFSBUBSQ-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 262.7, ALogP 3.77, HBA 2, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): Cc1cc(C)c(C(N)=O)c(NC(=O)Nc2ccccc2)n1
InChIKey: TUEYDKDHXUAEFU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.32, ALogP 2.44, HBA 3, HBD 3, PSA 97.11, QED 0.81
Compound (SMILES): COc1cc(NC(=N)Nc2nc(C)cc(C)n2)cc(OC)c1
InChIKey: ZRDSBBAVUWTFNV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.35, ALogP 2.57, HBA 5, HBD 3, PSA 92.15, QED 0.59
Compound (SMILES): Cc1sc2nc(SCC(=O)N3CCCCC3)nc(O)c2c1C
InChIKey: KNBQMBZLRGAWIO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.47, ALogP 3.12, HBA 6, HBD 1, PSA 66.32, QED 0.69
Compound (SMILES): Cc1nc2cncnc2n(Cc2ccc(F)cc2)c1=O
InChIKey: NMEGBEUPHPHDNL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.27, ALogP 1.68, HBA 5, HBD 0, PSA 60.67, QED 0.71
Compound (SMILES): CC(=O)c1c(C)nc2ccc(C)cc2c1-c1ccccc1
InChIKey: WWMGIKVOVVVKRS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 275.35, ALogP 4.72, HBA 2, HBD 0, PSA 29.96, QED 0.63
Compound (SMILES): CCCN1C(=O)CC(C(=O)OC)=C1C
InChIKey: MQWVJHOLQSMKQD-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 197.23, ALogP 1.08, HBA 3, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: VRBFBZLCEMASTI-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 459.57, ALogP 5.18, HBA 4, HBD 1, PSA 79.37, QED 0.41
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)Nc3ccc(O)c(C(=O)O)c3)nc2c1
InChIKey: PHCXBHMGAWLUFN-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP 3.01, HBA 5, HBD 4, PSA 115.31, QED 0.41