lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1NCCN1CCOCC1
InChIKey: JTELPPFMIYXVON-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 304.38, ALogP 2.02, HBA 7, HBD 1, PSA 74.32, QED 0.91
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(OC(=O)c2cc(F)c(F)cc2Cl)n1
InChIKey: OUADNAYNVDLFHV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.85, ALogP 4.68, HBA 5, HBD 0, PSA 73.33, QED 0.44
Compound (SMILES): COc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1[N+](=O)[O-]
InChIKey: XZGGKKQDXAIYAY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 333.37, ALogP 2.99, HBA 7, HBD 0, PSA 95.22, QED 0.26
Compound (SMILES): O=C(CN1CCOCC1)N1CCN(S(=O)(=O)c2ccccc2)C1c1ccccc1
InChIKey: QNQPCCPEPGAKDG-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 415.52, ALogP 1.55, HBA 5, HBD 0, PSA 70.16, QED 0.74
Compound (SMILES): Cc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccco4)cc3n(Cc3ccc(Cl)cc3)c2=O)cc1
InChIKey: VYUAPHZUSMKWGT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 499.95, ALogP 4.69, HBA 6, HBD 1, PSA 86.24, QED 0.37
Compound (SMILES): CCS(=O)(=O)N1CCN(C2CCC(c3ccccc3)CC2)CC1.O=C(O)C(=O)O
InChIKey: ZIYXJOCHZFOEFY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 336.5, ALogP 2.68, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CCn1c2ccccc2c2nnc(NN)nc21
InChIKey: XYDZEWLSHNZMFH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 228.26, ALogP 1.28, HBA 6, HBD 2, PSA 81.65, QED 0.51
Compound (SMILES): COc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)cc1
InChIKey: XPOSBKZKBCQAAC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.44, ALogP 1.97, HBA 8, HBD 0, PSA 95.14, QED 0.5
Compound (SMILES): CN(C)CCNC(=O)COc1cccc2c1OC(C)(C)C2
InChIKey: FVWRNYNQYURHQR-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 292.38, ALogP 1.46, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): CCc1ccccc1NC(=O)c1ccc(Cn2nc(N3CCN(c4ccccc4)CC3)ccc2=O)o1
InChIKey: VINCJTKBVXNTNS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 483.57, ALogP 4.03, HBA 7, HBD 1, PSA 83.61, QED 0.43
Compound (SMILES): O=C(Nc1nc2c(s1)CCCCCC2)Nc1ccc(F)cc1F
InChIKey: FMHWPZSXWLJDAQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.4, ALogP 4.72, HBA 3, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): CC(=O)N1CCN(CC(=O)Nc2c(Cl)cccc2Cl)CC1.O=C(O)C(=O)O
InChIKey: WBDRTTUWYSLWMY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.22, ALogP 2.1, HBA 3, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(CSc2ccccn2)cc1
InChIKey: UVWXGWFQCQCRDQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.42, ALogP 4.63, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cccs1
InChIKey: DWRDVOZZROOHRX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.38, ALogP 3.2, HBA 5, HBD 1, PSA 76.11, QED 0.86
Compound (SMILES): Cc1cccc(C(=O)NCC(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)c1
InChIKey: PCIWROXJYZFFKI-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 386.49, ALogP 2.7, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CC(C)CCNC(=O)CC1N=C2c3ccccc3NC(=S)N2C1=O
InChIKey: LUQLJWSUBNUUTM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.44, ALogP 1.91, HBA 4, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): CCOc1ccc(Nc2c(S(=O)(=O)c3ccc(Cl)cc3)cnc3ccc(OC)cc23)cc1
InChIKey: IOPVSZSZOYIKRK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 468.96, ALogP 5.87, HBA 6, HBD 1, PSA 77.52, QED 0.37
Compound (SMILES): NC(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IXRFEKWRNHJHAU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 362.41, ALogP 0.55, HBA 4, HBD 4, PSA 144.38, QED 0.59
Compound (SMILES): N#C/C(=C\c1sc(N2CCOCC2)nc1-c1ccccc1)C(=O)Nc1cccc2ccccc12
InChIKey: RJMDFJAXXVSCFE-HEHNFIMWSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 466.57, ALogP 5.35, HBA 6, HBD 1, PSA 78.25, QED 0.32
Compound (SMILES): CNCc1cc(Br)c(OCC(=O)Nc2ccccc2OC)c(OC)c1.Cl
InChIKey: MXSBNEKVTYUEPA-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 9336 nM (pChEMBL 5.03000020980835)
Descriptors: MW 409.28, ALogP 3.2, HBA 5, HBD 2, PSA 68.82, QED 0.7
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIKey: FEMYVHLBJGJAMB-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 480.38, ALogP 3.96, HBA 6, HBD 1, PSA 84.71, QED 0.35
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cn3ccccc3n2)c1
InChIKey: SPUPFENARGKGHC-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 239.23, ALogP 2.91, HBA 4, HBD 0, PSA 60.44, QED 0.51
Compound (SMILES): O=C1CC(N2CCC(n3c(O)nc4ccccc43)CC2)C(=O)N1Cc1ccccc1
InChIKey: AAAWRDCWFBVNLC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.47, ALogP 2.71, HBA 6, HBD 1, PSA 78.67, QED 0.68
Compound (SMILES): COc1ccccc1NC(=O)CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Br)cc1
InChIKey: YXDIGYAWBBDDDG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 549.42, ALogP 5.27, HBA 8, HBD 1, PSA 111.64, QED 0.3
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CNc1ccccc1F
InChIKey: WADWCPUCCXLKOH-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 308.74, ALogP 3.54, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CCCOc1ccc(Cc2nc(N)nc(N)n2)cc1
InChIKey: AVIHCLQAOCFFOH-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 259.31, ALogP 1.42, HBA 6, HBD 2, PSA 99.94, QED 0.84
Compound (SMILES): O=C(O)COc1ccc(NC(=O)c2ccco2)cc1
InChIKey: DTOMBNXXWIJNMJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.23, ALogP 2, HBA 4, HBD 2, PSA 88.77, QED 0.86
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1
InChIKey: RUDIQLAFCLKQJS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.53, ALogP 2.42, HBA 8, HBD 2, PSA 142.32, QED 0.33
Compound (SMILES): CCNC(=S)N(Cc1cccs1)Cc1cc2cc(OCC)ccc2nc1O
InChIKey: PKFQBDZBACTGTJ-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 401.56, ALogP 4.3, HBA 5, HBD 2, PSA 57.62, QED 0.58
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCN(CC(C)C)CC3)CC2)cc1
InChIKey: ORBAYKYJKZBCGW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 344.5, ALogP 3.67, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): COC(=O)c1cc2c(C)cc3ccc(C)cn3c-2c1C(=O)OC
InChIKey: MUMHEBGBGAADOM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.34, ALogP 3.23, HBA 5, HBD 0, PSA 57.01, QED 0.68
Compound (SMILES): CCCN(CCC)C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1
InChIKey: WVTBNGQUZWZXMG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.45, ALogP 3.48, HBA 5, HBD 0, PSA 54.68, QED 0.71
Compound (SMILES): O=C(NNC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1
InChIKey: PWTCZUPFLNBLGB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.42, ALogP 3.52, HBA 6, HBD 2, PSA 119.16, QED 0.37
Compound (SMILES): CCN(CC)c1ccc(C(=O)NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2-n2cncn2)cc1
InChIKey: JKOSIHTZIUJVLE-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 9887.27 nM (pChEMBL 5)
Descriptors: MW 543.68, ALogP 2.26, HBA 9, HBD 2, PSA 121.69, QED 0.41
Compound (SMILES): CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccnc2)c1
InChIKey: SKBMZPDYNSEVEI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 303.75, ALogP 3.34, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): CC(C)CCNC(=O)Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2
InChIKey: PKZKUPHGVGSGRH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.59, ALogP 6.17, HBA 3, HBD 2, PSA 61.44, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)Cc2coc3cc(C)c(C(C)C)cc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: DJDDVTWQJZNHTH-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 486.59, ALogP 4.08, HBA 6, HBD 1, PSA 98.08, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)NCCc2cccs2)cc1
InChIKey: IYRCUWHTWBZDJU-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 245.35, ALogP 3.03, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: XYBCMZZRRSHDFP-LFIBNONCSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.44, ALogP 2.81, HBA 3, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): CCN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1)C1CCS(=O)(=O)C1
InChIKey: FDGCPWRVKNQUDM-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 457.58, ALogP 2.46, HBA 8, HBD 0, PSA 98.05, QED 0.5
Compound (SMILES): CCc1nc(N[C@H](C(=O)O)C(C)CC)c2oc3ccccc3c2n1
InChIKey: QULZSYPFJAEODG-SBNLOKMTSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 327.38, ALogP 3.85, HBA 5, HBD 2, PSA 88.25, QED 0.71
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)Nc2nc3cc(S(=O)(=O)NC4=NCCCCC4)ccc3s2)cc1
InChIKey: WDJQTYXRRRRHRI-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 536.66, ALogP 3.52, HBA 9, HBD 2, PSA 143.89, QED 0.44
Compound (SMILES): Cc1cc(C)c2c(c1)c1nnc(SCCN3CCCCC3)nc1n2C
InChIKey: RJCSBUFJYXCPFJ-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set3.   (Class of assay: confirmatory) 
Measurement: AC50 = 42310 nM (pChEMBL 4.369999885559082)
Descriptors: MW 355.51, ALogP 3.71, HBA 6, HBD 0, PSA 46.84, QED 0.67
Compound (SMILES): COCCn1cc(C(=O)N2CCC(C)CC2)c2c3ccccc3n(C)c2c1=O
InChIKey: NVJXEMYYMSDBAO-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 381.48, ALogP 3.01, HBA 5, HBD 0, PSA 56.47, QED 0.7
Compound (SMILES): COC(=O)Cn1c(C)nc2c(sc3nc(C)cc(C)c32)c1=O
InChIKey: ZXLVYEAIQJQZDX-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 317.37, ALogP 2.1, HBA 7, HBD 0, PSA 74.08, QED 0.68
Compound (SMILES): COC(=O)c1ccc(Cn2c(SCC(=O)Nc3ccc(F)cc3)nc3ccccc32)cc1
InChIKey: OIMMOPHMMFEXNG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 449.51, ALogP 4.74, HBA 6, HBD 1, PSA 73.22, QED 0.33
Compound (SMILES): Cc1cnc(C(=O)Nc2ccc(C(C)C)cc2)cn1
InChIKey: JTBCFXDDIDPNHA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 255.32, ALogP 3.16, HBA 3, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)N(CC)CC)cc2)cc1
InChIKey: FOUXDMSQCFELCX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 327.42, ALogP 4.15, HBA 3, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): Cc1nnc(SC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1N
InChIKey: KUSUTUIGSUXEBY-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.47, ALogP 1.22, HBA 9, HBD 2, PSA 112.76, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(C/C(C)=C/c2ccccc2)CC1
InChIKey: XQZHFUGHTZTKPS-FBMGVBCBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 322.45, ALogP 3.92, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): Cc1ccc(-n2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1
InChIKey: UCQNSZUHSGVQEX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.38, ALogP 2.64, HBA 6, HBD 0, PSA 65.6, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccco3)n2)cc1
InChIKey: WIPCCJRXZPGHBR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.37, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.71
Compound (SMILES): CCOCCn1c(SCC)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: HQOZEKCTDNUKPB-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 298.37, ALogP 0.57, HBA 7, HBD 1, PSA 81.91, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: LOKRNXVIDGFNPM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67470 nM (pChEMBL 4.171000003814697)
Descriptors: MW 319.74, ALogP 3.37, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): O=c1cc(N2CCc3ccccc32)[nH]c(=O)n1-c1ccccc1
InChIKey: AADSRSCSJBIQMT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 305.34, ALogP 2.22, HBA 4, HBD 1, PSA 58.1, QED 0.79
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c(OCC(C)(C)C)n1
InChIKey: QIOCRCNQUZAYHU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.48, ALogP 4.26, HBA 4, HBD 0, PSA 56.26, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)NCCc2csc(-c3cccnc3)n2)cc1
InChIKey: YEDGNQZZOOFGLV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.42, ALogP 3.49, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)c2ccc3c(c2)N(C)CCS3)c1
InChIKey: BHAMMWKHLNTDIK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.41, ALogP 3.49, HBA 4, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCc5ccccc54)c3n2)cc1
InChIKey: IGMVCGRRTSXZBI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.42, ALogP 4.55, HBA 5, HBD 0, PSA 59.73, QED 0.49
Compound (SMILES): CCOC(=O)N1CCC(N(CCN(C)C)C(S)=Nc2cccc(SC)c2)CC1
InChIKey: GYHMCLLKWQRWRI-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.64, ALogP 3.81, HBA 5, HBD 1, PSA 48.38, QED 0.31
Compound (SMILES): C=CCNC(=S)NNC(=O)c1ccncc1
InChIKey: CYUACCRSZOJABF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 236.3, ALogP 0.38, HBA 3, HBD 3, PSA 66.05, QED 0.4
Compound (SMILES): Clc1ccccc1Nc1nnc(-c2ccncc2)s1
InChIKey: KYLJEAUZXBZHNF-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 288.76, ALogP 4, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3cc(Br)c[nH]c-3n2)c1
InChIKey: BLLAJWCDQYXRON-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  39826 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.27, ALogP 3.41, HBA 5, HBD 2, PSA 79.9, QED 0.65
Compound (SMILES): N#Cc1c2c(c(NCCCN3CCOCC3)n3c1nc1ccccc13)CCC2
InChIKey: OIXXVTLALOIFRP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.48, ALogP 2.98, HBA 6, HBD 1, PSA 65.59, QED 0.69
Compound (SMILES): CN(C)c1ccc(C(=S)N2CCCCCC2)cc1
InChIKey: LCXVGNOQGLAQCQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 262.42, ALogP 3.3, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CN(C(=O)c1cccc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)c1)C1CCCCC1
InChIKey: ALYAOXJHOKHNAP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.54, ALogP 5.06, HBA 6, HBD 1, PSA 76.58, QED 0.59
Compound (SMILES): CC(=O)c1c(C(C)=O)c(C)n(NC(=O)c2ccc(Cl)cc2)c1C
InChIKey: QHYFSANRBDKMFI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 332.79, ALogP 3.55, HBA 4, HBD 1, PSA 68.17, QED 0.87
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)NCCc1ccc(F)cc1
InChIKey: SHRQPWFWJRKQKS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.84, ALogP 4.24, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): Cc1ccc(CSc2nc(N)cc(O)n2)cc1
InChIKey: OQQZKAPKMXBJSE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 247.32, ALogP 2.37, HBA 5, HBD 2, PSA 72.03, QED 0.64
Compound (SMILES): CC(C)(C)c1nnc(SCC(=O)c2ccccc2)n(N)c1=O
InChIKey: OQRHZAAKVGLWAJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 318.4, ALogP 1.62, HBA 7, HBD 1, PSA 90.87, QED 0.52
Compound (SMILES): COCc1ccc(C(=O)N2CCCC(CCC(=O)NCc3ccccc3F)C2)o1
InChIKey: HOANJVGZKVWUGB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.47, ALogP 3.51, HBA 4, HBD 1, PSA 71.78, QED 0.73
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: FQPYBFCVUXWDHI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.5, ALogP 3.93, HBA 5, HBD 1, PSA 92.51, QED 0.63
Compound (SMILES): COc1ccc(/C=C(/Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc1
InChIKey: UVFHUIYCRWCFMV-XNTDXEJSSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.83, ALogP 4.62, HBA 6, HBD 1, PSA 85.45, QED 0.49
Compound (SMILES): O=C(/C(=C(/[O-])c1ccc(Cl)cc1)[n+]1ccc2ccccc2c1)c1ccccc1
InChIKey: RJQZZETUEWXOLB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.85, ALogP 4.35, HBA 2, HBD 0, PSA 44.01, QED 0.23
Compound (SMILES): O=C(CCS(=O)(=O)c1cccs1)Nc1ccc(C(=O)Nc2ccccc2F)cc1
InChIKey: UVJXSAHQYLIYLA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.5, ALogP 3.94, HBA 5, HBD 2, PSA 92.34, QED 0.59
Compound (SMILES): CC(C)(C)n1nc(C2CC2)cc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: GTVJMLKPCKBNMX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.84, ALogP 4.81, HBA 3, HBD 2, PSA 58.95, QED 0.85
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: ZSVUWXSXQHAUMJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.96, ALogP 1.69, HBA 9, HBD 0, PSA 98.51, QED 0.42
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)C1CCCN(C(=O)C2CCOCC2)C1
InChIKey: PRHFROKZSMUHGI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 345.4, ALogP 2.26, HBA 5, HBD 0, PSA 65.07, QED 0.79
Compound (SMILES): O=C(NCc1ccccc1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1
InChIKey: QLJDFKFGSUDOQQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 450.51, ALogP 2.71, HBA 5, HBD 2, PSA 77.82, QED 0.54
Compound (SMILES): Cc1ccccc1NC(NC(=O)c1cccs1)C(Cl)(Cl)Cl
InChIKey: MTFYKRYBPFVMLN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.7, ALogP 4.59, HBA 3, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): O=C(NN1C(=O)c2ccccc2NC12CCCCC2)c1ccccc1
InChIKey: VGZXTZYRYSFUEZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.41, ALogP 3.56, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCOC
InChIKey: NPUNWWKBDMBPQP-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 505.57, ALogP 4.73, HBA 8, HBD 0, PSA 95.28, QED 0.34
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)n1
InChIKey: TVRYELZLIXRFFE-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 423.85, ALogP 4.26, HBA 7, HBD 1, PSA 94.32, QED 0.6
Compound (SMILES): CCOc1cc(-c2ccc(OC(=O)c3ccccc3)c(OC)c2)cc(=O)c2c(C)oc(C)c12
InChIKey: ANINBTJSMWSFBX-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 444.48, ALogP 5.7, HBA 6, HBD 0, PSA 74.97, QED 0.28
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1c(-c2ccccc2Cl)noc1C
InChIKey: GUTNSQCVZVLDDB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 485.97, ALogP 5.19, HBA 7, HBD 1, PSA 86.06, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)cc1F
InChIKey: KWXXITUSPHAKBR-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 334.78, ALogP 3.55, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): Cc1ccc2nc(SCC(=O)N3c4ccccc4CC3C)c(C)cc2c1
InChIKey: DJDYZPPLJNLDDY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.5, ALogP 4.92, HBA 3, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): Cl.Fc1ccc(CN2C3=NCCN3c3ccccc32)cc1
InChIKey: LWNJPTQGUZZJQU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.31, ALogP 3.02, HBA 3, HBD 0, PSA 18.84, QED 0.83