lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccco1)c1cccc(Br)c1
InChIKey: IJKKCHLTWZPXIB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 280.12, ALogP 2.97, HBA 2, HBD 1, PSA 42.24, QED 0.94
Compound (SMILES): CCCCSc1nc(C)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: VPDUZOZFKJUGFG-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 294.38, ALogP 1.23, HBA 7, HBD 0, PSA 69.78, QED 0.48
Compound (SMILES): CC1C2(C)OC(=N)C(C#N)(C(C)O2)C1(C#N)C#N
InChIKey: JVTPPBDUXQMTCU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.25, ALogP 1.31, HBA 6, HBD 1, PSA 113.68, QED 0.69
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2C)c(=O)c2c(N)scc12
InChIKey: SXGQRQVITZAZLR-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.38, ALogP 2.51, HBA 7, HBD 1, PSA 87.21, QED 0.75
Compound (SMILES): N#Cc1c2nc3ccccc3nc2n2cc(NC(=O)c3ccc(F)cc3)ccc12
InChIKey: SGKCULACOSUZRC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 381.37, ALogP 4.3, HBA 5, HBD 1, PSA 83.08, QED 0.49
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CSc2nc3ccccc3c(=O)n2C)c1
InChIKey: KOQGCDAZCORTDZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 413.5, ALogP 3.46, HBA 7, HBD 1, PSA 82.45, QED 0.45
Compound (SMILES): Cc1cccc(N2CCN(C(S)=Nc3ccc4nc5n(c(=O)c4c3)CCCCC5)CC2)c1C
InChIKey: QUCRKXPLZWZQLN-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 = 100 nM (pChEMBL 7)
Descriptors: MW 461.64, ALogP 4.48, HBA 5, HBD 1, PSA 53.73, QED 0.35
Compound (SMILES): CCCCc1cc(=O)oc2cc(C)cc(OCc3nn[nH]n3)c12
InChIKey: ALTLOEBOPFEMNN-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 314.35, ALogP 2.54, HBA 6, HBD 1, PSA 93.9, QED 0.7
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc(C2CNC(=O)C2)cc1
InChIKey: AOENGEMKZXGRPE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 330.41, ALogP 2.4, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): Clc1ccc(CSc2cc3c(nn2)-c2ccccc2CC3)cc1Cl
InChIKey: CIFNQWVKJRAUOK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 5266 nM (pChEMBL 5.28000020980835)
Descriptors: MW 373.31, ALogP 5.84, HBA 3, HBD 0, PSA 25.78, QED 0.54
Compound (SMILES): COC(=O)c1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: WKHRVPOYSLPHDF-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 291.31, ALogP 2.99, HBA 5, HBD 0, PSA 64.97, QED 0.69
Compound (SMILES): Cc1cc(=O)n2nc(N3CCC(C(=O)NC4CCCc5ccccc54)CC3)sc2n1
InChIKey: WIPVKJZNGAGNLB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 423.54, ALogP 2.87, HBA 7, HBD 1, PSA 79.6, QED 0.7
Compound (SMILES): O=S(=O)(Nc1cccnc1)c1ccc2c(c1)OCCO2
InChIKey: GRFWQYYCJZWWQT-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 292.32, ALogP 1.65, HBA 5, HBD 1, PSA 77.52, QED 0.93
Compound (SMILES): COC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(OC(=O)c2ccco2)cc1
InChIKey: GPHLAGJTUFOROM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.45, ALogP 3.32, HBA 8, HBD 0, PSA 98.41, QED 0.55
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccco1
InChIKey: IXWDIISJEVEBJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 93120 nM (pChEMBL 4.031000137329102)
Descriptors: MW 251.26, ALogP 2.38, HBA 5, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)C3c3ccc(C(C)(C)C)cc3)oc12
InChIKey: VTJDXCUPPCCQTG-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 518.61, ALogP 4.65, HBA 7, HBD 1, PSA 92.45, QED 0.46
Compound (SMILES): CCC(OC(=O)CNS(=O)(=O)c1ccccc1)C(=O)c1ccccc1
InChIKey: BPQWDWPCJWSTJA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.42, ALogP 2.17, HBA 5, HBD 1, PSA 89.54, QED 0.57
Compound (SMILES): Cc1ccc(C)c(-c2nnc(NC(=O)c3ccc([N+](=O)[O-])o3)o2)c1
InChIKey: MSINRMULWAMKRF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.28, ALogP 3.11, HBA 7, HBD 1, PSA 124.3, QED 0.58
Compound (SMILES): Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2c(C)cc(C)cc2C)cc1
InChIKey: MUCOFKHRRYMQPH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 529.66, ALogP 5.4, HBA 5, HBD 2, PSA 91.65, QED 0.3
Compound (SMILES): CN1CCN(c2ncnc3ccc(-c4ccc(C(=O)N(C)C)cc4)cc23)CC1
InChIKey: NOHUDVOAOMQOQM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.48, ALogP 2.75, HBA 5, HBD 0, PSA 52.57, QED 0.7
Compound (SMILES): Cc1cnc(C(=O)OCC(=O)NCCc2ccccc2)cn1
InChIKey: JIFJSOABZQMKBM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 299.33, ALogP 1.3, HBA 5, HBD 1, PSA 81.18, QED 0.81
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2c(Br)cnn2C)c(C#N)nn1-c1ccccc1
InChIKey: XVMTVPXUOGVCOE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 443.26, ALogP 2.67, HBA 8, HBD 1, PSA 114.83, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc(N(C)C)cc1
InChIKey: PRSDSEXRDGXJPO-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 380.45, ALogP 3.27, HBA 8, HBD 1, PSA 85.17, QED 0.66
Compound (SMILES): CC(C)CCN1CCN(Cc2c[nH]nc2C2CCCCC2)CC1CCO
InChIKey: CWODJWFFWAMQSD-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 362.56, ALogP 3.37, HBA 4, HBD 2, PSA 55.39, QED 0.74
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N1CCCCCC1)n2-c1ccc(OC)cc1
InChIKey: QTTLKCNFSUKVKI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 530.72, ALogP 4.56, HBA 7, HBD 0, PSA 84.74, QED 0.38
Compound (SMILES): CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(Br)o2)c1
InChIKey: IPIQQTWBUMLHSQ-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 385.65, ALogP 4.69, HBA 3, HBD 2, PSA 71.34, QED 0.78
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CCN1CCN(C(=O)OCC)CC1
InChIKey: SMCFDEGCRUWHGC-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 416.48, ALogP 2.45, HBA 6, HBD 2, PSA 103.97, QED 0.67
Compound (SMILES): Cc1cccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(C)ccc3nc2O)c1
InChIKey: BJZZOVGIMGJBOR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 433.6, ALogP 6.02, HBA 4, HBD 2, PSA 48.39, QED 0.38
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1cc(C)ccc1C
InChIKey: BVNZUYKRFRBDND-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 421.45, ALogP 3.04, HBA 7, HBD 1, PSA 99.52, QED 0.59
Compound (SMILES): O=C(C1COc2ccccc2O1)N1CCN(c2ccccc2)CC1
InChIKey: ILKGRLVPUYAVOW-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 324.38, ALogP 2.18, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): COC1C(O)C(OC2CC[C@]3(C=O)C4C(OC(C)=O)C[C@@]5(C)C(C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)OC(C)C1OC(C)=O
InChIKey: JJSVXWKQLGHFES-WXDXCBMFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 664.75, ALogP 1.52, HBA 13, HBD 3, PSA 184.35, QED 0.15
Compound (SMILES): O=C(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1cccc(Cl)c1
InChIKey: UPYKJKKOJYFSKW-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 478.01, ALogP 3.01, HBA 5, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): Cc1nn(CCOc2ccccc2)c(=O)n1-c1ccccc1
InChIKey: VCQISNTXRSXCHM-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 295.34, ALogP 2.42, HBA 5, HBD 0, PSA 49.05, QED 0.73
Compound (SMILES): CN(C(=O)c1ccco1)c1nc(CC(=O)Nc2ccccc2)cs1
InChIKey: MLCOOKDZNXASLZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.39, ALogP 3.19, HBA 5, HBD 1, PSA 75.44, QED 0.77
Compound (SMILES): COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)O
InChIKey: JJGUVGSWKGMKHA-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 286.31, ALogP 0.9, HBA 5, HBD 1, PSA 97.74, QED 0.78
Compound (SMILES): COCCn1c(C(F)(F)F)ccc(NC(=O)c2ccccc2)c1=O
InChIKey: XWPFDLDUFCUOGA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.3, ALogP 2.77, HBA 4, HBD 1, PSA 60.33, QED 0.91
Compound (SMILES): C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIKey: NXKBPTIHGBYEQK-NSHDSACASA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 447.43, ALogP 1.63, HBA 9, HBD 1, PSA 146.43, QED 0.41
Compound (SMILES): Cc1cccc(C)c1NC(=O)CCCSc1nnnn1C
InChIKey: SBFGUWQTULPWTB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.41, ALogP 2.34, HBA 6, HBD 1, PSA 72.7, QED 0.65
Compound (SMILES): Cn1nnnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: CCWZDTFOBDQPAZ-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 318.41, ALogP 0.65, HBA 7, HBD 0, PSA 67.15, QED 0.77
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nnc3ccc(-c4ccc(Cl)cc4)nn23)cc1
InChIKey: DDFMIAROTXZVPW-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 437.91, ALogP 4.38, HBA 7, HBD 1, PSA 89.25, QED 0.36
Compound (SMILES): CCc1ccc(NC(=O)c2ccc3nc(C(C)C)oc3c2)cc1
InChIKey: UHETUKSIADUBRF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 308.38, ALogP 4.77, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): CC12CCC(=O)N1C(C(=O)Nc1cccc3ccccc13)CS2
InChIKey: XPFPQOKTHOIUPS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.42, ALogP 3.23, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCN1C(=O)/C(=C\N2CCN(c3ccccc3)CC2)SC1=S
InChIKey: CJPSKIOUQFGRPD-WYMLVPIESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.48, ALogP 2.53, HBA 5, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): CC(=O)Nc1c(I)c(C(=O)N[C@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]2O)c(I)c(N(C)C(C)=O)c1I
InChIKey: BAQCROVBDNBEEB-VHWNVDOGSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 789.1, ALogP -0.03, HBA 8, HBD 6, PSA 168.66, QED 0.23
Compound (SMILES): C/C=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC
InChIKey: MTTKZGROJFYNOM-GQCTYLIASA-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 294.38, ALogP 1.5, HBA 6, HBD 1, PSA 72.68, QED 0.67
Compound (SMILES): COc1ccc(C(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1OC
InChIKey: YRLFBRWLDRNMKK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.49, ALogP 1.8, HBA 8, HBD 0, PSA 119.29, QED 0.34
Compound (SMILES): O=C(O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(OC2CCCC2)cc1
InChIKey: CKGFSJKOUFSHNS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 411.54, ALogP 4.86, HBA 3, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): O=C1NC(=O)C(C/C=C/c2ccccc2)C(=O)N1
InChIKey: SAMWDKASOXQZPU-QPJJXVBHSA-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 244.25, ALogP 1.07, HBA 3, HBD 2, PSA 75.27, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)O)cc2)cc1
InChIKey: LGCHJSYHCNININ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.38, ALogP 2.28, HBA 4, HBD 1, PSA 83.91, QED 0.88
Compound (SMILES): COc1ccc(CCN(C)C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC
InChIKey: JFMVEVTVOAHEAD-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 512.63, ALogP 3.92, HBA 6, HBD 0, PSA 85.38, QED 0.39
Compound (SMILES): O=C(NNC(=O)C1CC2CCC1C2)c1ccccc1
InChIKey: HMQMKEJKFYVJIV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 258.32, ALogP 1.88, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): O=c1c2ccccc2n(Cc2ccccc2F)c(=O)n1Cc1ccccc1F
InChIKey: ZYWILBZFJVFYMR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.38, ALogP 3.54, HBA 4, HBD 0, PSA 44, QED 0.55
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(Cc3nc4ccc(C)cc4o3)CC2)c(C)c1
InChIKey: YYDCNAYYKKMGQR-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 413.54, ALogP 3.57, HBA 5, HBD 0, PSA 66.65, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2cccc(Cl)c2)oc1N1CCOCC1
InChIKey: UBRDUQXQKHYVRB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.88, ALogP 3.66, HBA 6, HBD 0, PSA 72.64, QED 0.66
Compound (SMILES): O=C(OCC(=O)N1CCCC1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: VSEDKNMMSZMVDB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 312.71, ALogP 2.03, HBA 5, HBD 0, PSA 89.75, QED 0.48
Compound (SMILES): O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/c1ccco1
InChIKey: RVOZFJAPMHWAMU-GXDHUFHOSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.3, ALogP 2.12, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): Cc1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1
InChIKey: KKCIUUSCUVLEQK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.17, ALogP 3.8, HBA 4, HBD 2, PSA 66.91, QED 0.89
Compound (SMILES): COC(=O)C1CSC(C(=O)OC)N1C(=O)CN1CCOCC1
InChIKey: IEIZSHFXFPDFOJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 332.38, ALogP -1.07, HBA 8, HBD 0, PSA 85.38, QED 0.6
Compound (SMILES): NC(=O)c1ccsc1NC(=O)CSc1nnc(Nc2ccccc2)s1
InChIKey: XVTYENMHKUXRQS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.5, ALogP 3.17, HBA 8, HBD 3, PSA 110, QED 0.53
Compound (SMILES): O=C1CCSc2ccc(Cl)cc2N1Cc1ccc(Cl)cc1
InChIKey: RTJHIXVKISSNHZ-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 338.26, ALogP 5.02, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCc1ccc(-c2nc(C[S+]([O-])CC(=O)NC3CC3)c(C)o2)cc1
InChIKey: RGTUPRRBKVJSTJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.45, ALogP 2.74, HBA 4, HBD 1, PSA 78.19, QED 0.78
Compound (SMILES): Cc1ccc(/C=C(\C#N)c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)cc1
InChIKey: NKFIBRHOTFMPIV-XDHOZWIPSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 420.49, ALogP 6.44, HBA 5, HBD 0, PSA 66.89, QED 0.19
Compound (SMILES): CC(Sc1nc2ccccc2s1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIKey: MUICBGDNSIMNJI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.46, ALogP 1.64, HBA 9, HBD 1, PSA 99.98, QED 0.55
Compound (SMILES): COc1ccccc1C(=O)Nc1ccncc1
InChIKey: JOHGASNAHWBVBS-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 228.25, ALogP 2.34, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(COc2ccccc2)cc1
InChIKey: HJNNBFAGLNOKER-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.36, ALogP 4.52, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): COC(=O)c1sccc1NC(=O)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: MNNAIWDEQUZTQS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 377.44, ALogP 2.43, HBA 6, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): NC(=O)c1ccsc1NC(=O)COC(=O)c1cc(Cl)ccc1O
InChIKey: AFVXMGMFCVSWOT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.77, ALogP 2, HBA 6, HBD 3, PSA 118.72, QED 0.71
Compound (SMILES): CSCC(=O)N1CCC(Oc2cccc(C(=O)NCc3ccccn3)c2)CC1
InChIKey: VGEODAWQEUMCKB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.52, ALogP 2.74, HBA 5, HBD 1, PSA 71.53, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1
InChIKey: ZPOTYOQHBZRNLI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 365.5, ALogP 2.28, HBA 4, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): COc1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1
InChIKey: JDFHHZHYILWRFB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 366.37, ALogP 3.56, HBA 5, HBD 2, PSA 89.8, QED 0.67
Compound (SMILES): O=C(CSc1nnnn1-c1cccnc1)Nc1ccccc1F
InChIKey: CDOKIBMOTDWBJV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 330.35, ALogP 1.93, HBA 7, HBD 1, PSA 85.59, QED 0.72
Compound (SMILES): CCCn1nc(NS(=O)(=O)c2ccccc2)c2cc3cc(C)ccc3nc21
InChIKey: FQUDZDNVCFCEAM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.47, ALogP 4.1, HBA 5, HBD 1, PSA 76.88, QED 0.57
Compound (SMILES): CC(C)CNC(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: GEJMVQBKCCRMPX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.37, ALogP 3.23, HBA 4, HBD 2, PSA 101.34, QED 0.62
Compound (SMILES): Cc1ccc(CSC2=CS(=O)(=O)c3ccccc3N2)cc1
InChIKey: GLZSVRIOJAUTED-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.44, ALogP 3.93, HBA 4, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): Nc1nc(-c2ccco2)nn1C(=O)c1cccnc1
InChIKey: PLNXTIUPFUQRSH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 255.24, ALogP 1.2, HBA 7, HBD 1, PSA 99.83, QED 0.74
Compound (SMILES): C=CCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccccn1
InChIKey: HTYJRMWLPBKDQP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 343.46, ALogP 2.68, HBA 6, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)=NN1c1ccccc1
InChIKey: UVOBZAZNIFBPQV-FYYLOGMGSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 456.46, ALogP 3.95, HBA 7, HBD 0, PSA 105.35, QED 0.43
Compound (SMILES): COc1ccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)cc1
InChIKey: MAXAHMDQWGZENU-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 326.71, ALogP 4.68, HBA 3, HBD 0, PSA 26.53, QED 0.68
Compound (SMILES): COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](OC(=O)Nc1ccc(C)c(Br)c1)C2=O
InChIKey: KVWWZXIMTCPSMS-RPWUZVMVSA-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 526.34, ALogP 5.43, HBA 7, HBD 1, PSA 92.32, QED 0.48
Compound (SMILES): O=C(Sc1nnnn1C1CCCCC1)c1cccs1
InChIKey: MPDYZFSKFNGPRG-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 294.41, ALogP 3.17, HBA 7, HBD 0, PSA 60.67, QED 0.81
Compound (SMILES): CCOc1ccc(Nc2oc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc2C#N)cc1
InChIKey: QWYDVRCQEOKGIX-IZZDOVSWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 421.45, ALogP 4.88, HBA 8, HBD 1, PSA 98.77, QED 0.52
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccc(N2CCOCC2)o1
InChIKey: ROHUYWVKNOEEAL-VQHVLOKHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.37, ALogP 1.6, HBA 6, HBD 1, PSA 54.71, QED 0.66
Compound (SMILES): COc1ccc(OC)c(C(=O)c2ccc(C(=O)Nc3ccc4ccccc4c3)cc2)c1
InChIKey: OTSUSWPXDYKWGJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 411.46, ALogP 5.34, HBA 4, HBD 1, PSA 64.63, QED 0.44
Compound (SMILES): C=CCOC(=O)CN1C(=O)c2ccccc2C1=O
InChIKey: ZTCPHGMXIAGWGA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 245.23, ALogP 1.01, HBA 4, HBD 0, PSA 63.68, QED 0.45
Compound (SMILES): COc1cc2[nH]c(=S)n(CCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2cc1OC
InChIKey: SLWVTCFZZBAUJM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 713 (Primary dose response assay preceding this ELISA secondary assay.), 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 503.02, ALogP 3.86, HBA 7, HBD 1, PSA 79.8, QED 0.49
Compound (SMILES): COc1cc(OC)c(NS(=O)(=O)c2cc(Br)cnc2N)cc1Cl
InChIKey: BGVFGOBPHITWFA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 422.69, ALogP 2.9, HBA 6, HBD 2, PSA 103.54, QED 0.77
Compound (SMILES): COc1ccccc1CN(Cc1nc(O)c2ccccc2n1)C(=O)Nc1ccccc1C
InChIKey: LZWGAYVFIHKPND-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.49, ALogP 4.89, HBA 5, HBD 2, PSA 87.58, QED 0.46
Compound (SMILES): COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CCCCC2)o1
InChIKey: ZKOHKYJZLOJMEX-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 377.46, ALogP 3.32, HBA 5, HBD 1, PSA 85.61, QED 0.83