lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c(OC)n1
InChIKey: WYIAUJYGDBNBTM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.17, ALogP 3.66, HBA 4, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): CCOc1ccc(C(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: IAKAUJJYIXVVJP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.42, ALogP 3.73, HBA 5, HBD 0, PSA 89.75, QED 0.43
Compound (SMILES): CCCCCCOc1ccccc1C(N)=O
InChIKey: CKSJXOVLXUMMFF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 1399 nM (pChEMBL 5.849999904632568)
Descriptors: MW 221.3, ALogP 2.74, HBA 2, HBD 1, PSA 52.32, QED 0.72
Compound (SMILES): COc1cccc(C(c2sc3nc(-c4ccco4)nn3c2O)N2CCCC2)c1
InChIKey: FXYYBMNELDKXPR-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 396.47, ALogP 3.95, HBA 8, HBD 1, PSA 76.03, QED 0.55
Compound (SMILES): Cc1nc(NCCc2ccc(S(N)(=O)=O)cc2)c2c(C)c(C)sc2n1
InChIKey: NGCHLMIZZPPMQT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.51, ALogP 2.92, HBA 6, HBD 2, PSA 97.97, QED 0.71
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/c3cccnc3)SC2=S)c1
InChIKey: YGJRHBRFJRPKEX-ZROIWOOFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.42, ALogP 3.8, HBA 4, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): Cc1cc(C)n(C(=O)CCCn2cc([N+](=O)[O-])cn2)n1
InChIKey: IZDLYSSIMJSFRF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.28, ALogP 1.73, HBA 7, HBD 0, PSA 95.85, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccccc2s1
InChIKey: PJCPNGRABRSWOG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.34, ALogP 3.48, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2nnc(S)n2-c2ccccc2)c2ccccc2)cc1
InChIKey: HQLXSKLOAKSDSR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 436.56, ALogP 4.26, HBA 6, HBD 1, PSA 68.09, QED 0.46
Compound (SMILES): Clc1ccccc1-c1ccc2ncnc(NCc3cccs3)c2c1
InChIKey: CQHBFQHJMCXJMS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.86, ALogP 5.62, HBA 4, HBD 1, PSA 37.81, QED 0.52
Compound (SMILES): CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1
InChIKey: LMRMXKYIRORUSK-LFIBNONCSA-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 522.61, ALogP 4.45, HBA 6, HBD 2, PSA 109.22, QED 0.3
Compound (SMILES): Cc1ccc(N2C(=O)CCSC23C(=O)N(Cc2ccccc2)c2ccccc23)cc1F
InChIKey: FHBGTXJIJNHYKH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.52, ALogP 5, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CCc1ccc(C2CC(c3cccc(OC)c3)n3nc(N)nc3N2)cc1
InChIKey: IIALCKIGVJGAKS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.44, ALogP 3.58, HBA 6, HBD 2, PSA 77.99, QED 0.75
Compound (SMILES): O=C(CSc1ccccc1NS(=O)(=O)c1ccccc1F)Nc1nnc(C(F)(F)F)s1
InChIKey: CFYAWGCJBOSPKX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.5, ALogP 4.23, HBA 7, HBD 2, PSA 101.05, QED 0.38
Compound (SMILES): CC(C)(C)C(=O)Cn1c[n+](N)cn1.[Cl-]
InChIKey: PLZZZNMGVPFXHN-UHFFFAOYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 183.24, ALogP -0.5, HBA 4, HBD 1, PSA 64.79, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)C(CNC(=O)COc2ccccc2)c2ccco2)cc1
InChIKey: DQMZYCGUWOHSTQ-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 399.47, ALogP 3.3, HBA 5, HBD 1, PSA 85.61, QED 0.63
Compound (SMILES): CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2)NC1=S
InChIKey: DMLZQEHFWJWLFS-PTNGSMBKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.41, ALogP 2.95, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CC(C)c1nc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc2[nH]1
InChIKey: QJUCHTYUZIBBCA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.47, ALogP 4.84, HBA 2, HBD 2, PSA 57.78, QED 0.84
Compound (SMILES): CCCCC(CC)C(=O)Nc1ccc(Cl)cn1
InChIKey: YPIHJUGHBJHIDK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 254.76, ALogP 3.89, HBA 2, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): c1cncc(-c2ccnc3ncnn23)c1
InChIKey: YNCXRTXPSYRMKJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 197.2, ALogP 1.19, HBA 5, HBD 0, PSA 55.97, QED 0.59
Compound (SMILES): COc1cccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1
InChIKey: PYRICKPDNWYSAO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.91, ALogP 2.54, HBA 5, HBD 0, PSA 66.92, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)CN(C(=O)c2ccc(CN3CCOCC3)o2)C2CCCC2)cc1
InChIKey: GITRTQMWWVYTEA-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 455.56, ALogP 2.82, HBA 6, HBD 1, PSA 84.25, QED 0.63
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)C(CCS(C)(=O)=O)NC(C)=O)cc1
InChIKey: HWXSJCIWPAKOSQ-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 398.48, ALogP 1.52, HBA 6, HBD 2, PSA 118.64, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)c(C)c1
InChIKey: OBFZFHNMKJAXOV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 519, ALogP 3.78, HBA 6, HBD 2, PSA 102.2, QED 0.37
Compound (SMILES): Cc1cc(C)c(NC(=O)c2c(C)oc3c2C2=NCCN2C=N3)c(C)c1
InChIKey: QWKOIYARDXHVOP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.4, ALogP 3.5, HBA 5, HBD 1, PSA 70.2, QED 0.91
Compound (SMILES): Oc1ccccc1C1=NOC(O)(C(F)F)C1
InChIKey: ZZOQCZPOSYUYQZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 229.18, ALogP 1.47, HBA 4, HBD 2, PSA 62.05, QED 0.81
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)c1ccc2c(c1)nc1n2CCCCC1
InChIKey: XFPCHAYCSSSLOD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.33, ALogP 4.46, HBA 4, HBD 1, PSA 56.15, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: IBYCYAVPMZWFFZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.25, ALogP 3.16, HBA 8, HBD 1, PSA 167.75, QED 0.6
Compound (SMILES): CC(C)c1ccc2[nH]c(O)c(N=NC(=O)c3cccc(S(=O)(=O)Nc4cccc(Cl)c4)c3)c2c1
InChIKey: KOQVBHQLLBMFKA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y1: cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1704 (Screening assay (CNGC inhibitors).), 1697 (Screening assay (NPY-Y1 agonists).)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 496.98, ALogP 6.38, HBA 5, HBD 3, PSA 123.98, QED 0.27
Compound (SMILES): CCOC(=O)C1=C(COC(=O)C2(C)CC2(Cl)Cl)NC(=O)NC1c1ccc(OC)cc1
InChIKey: HPVCEHIVZFEDGG-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 457.31, ALogP 2.99, HBA 6, HBD 2, PSA 102.96, QED 0.48
Compound (SMILES): Cc1ccccc1OCC(=O)OCc1cc(=O)n2ccsc2n1
InChIKey: IHGRGJFSJVCZOO-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 330.37, ALogP 2.19, HBA 7, HBD 0, PSA 69.9, QED 0.67
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)c2cc(OC)ccc2OC)c1
InChIKey: PNPISXDLSHKUJP-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 417.41, ALogP 1.88, HBA 8, HBD 1, PSA 109.39, QED 0.46
Compound (SMILES): Cc1ccc(SC(=O)COc2ccc(C)c(C)c2)cc1
InChIKey: XGFYCQDWUFLLJC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.4, ALogP 4.31, HBA 3, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1
InChIKey: OKHDXCHPPFIZFX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.43, ALogP 1.97, HBA 5, HBD 1, PSA 84.94, QED 0.86
Compound (SMILES): CCCC(=O)c1cc2cc(Cl)ccc2oc1=O
InChIKey: IEQKRTNXPIAPGF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 250.68, ALogP 3.43, HBA 3, HBD 0, PSA 47.28, QED 0.62
Compound (SMILES): Cl.Oc1ccc2[nH]cnc2c1CN1CCCCC1
InChIKey: RJUMLFSONSQNCA-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 231.3, ALogP 2.25, HBA 3, HBD 2, PSA 52.15, QED 0.83
Compound (SMILES): CCOc1cc(C(=O)CCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)ccc1O
InChIKey: WLHDMXUHFOZBBF-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 492.55, ALogP 2.49, HBA 8, HBD 2, PSA 139.31, QED 0.36
Compound (SMILES): Cc1cc(C)nc(N2CCCC(C(=O)NCc3ccccc3)C2)n1
InChIKey: IKXSFTPEZJOPOH-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 324.43, ALogP 2.63, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): Oc1nc(CSc2nc3ccccc3o2)nc2c1cnn2-c1ccccc1
InChIKey: GXSQPNONQTYTEC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.41, ALogP 3.95, HBA 8, HBD 1, PSA 89.86, QED 0.48
Compound (SMILES): CCn1nnc(NC(=O)CSc2ccc(Cl)cc2)n1
InChIKey: OPERWVXYONTTLD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.77, ALogP 2.08, HBA 6, HBD 1, PSA 72.7, QED 0.86
Compound (SMILES): CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)c2C(=O)NC)C1
InChIKey: VFFSQBGZVVYBLT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 526.68, ALogP 3.95, HBA 6, HBD 2, PSA 98.82, QED 0.46
Compound (SMILES): CCc1ccc2nc(O)c(CN(CCN(C)C)C(=O)Nc3ccccc3OC)cc2c1
InChIKey: SVNJTFZQADUKBH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.53, ALogP 4.11, HBA 5, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1C(=O)O/N=C(\N)c1ccccn1
InChIKey: ZDTNLHGCWPFCJW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.72, ALogP 2.22, HBA 5, HBD 1, PSA 86.8, QED 0.4
Compound (SMILES): CC(C)CC(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)NC1=NCCS1
InChIKey: COKJZPXBVOPLNJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.58, ALogP 3.34, HBA 4, HBD 2, PSA 70.56, QED 0.73
Compound (SMILES): O=C(c1ccccc1)c1ccc(N2CCOCC2)c(NC(=O)c2ccco2)c1
InChIKey: VDDWVBXEAHFRLO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.41, ALogP 3.6, HBA 5, HBD 1, PSA 71.78, QED 0.69
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)N1Cc1ccco1
InChIKey: WPCVFRKGVFCFCX-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 453.52, ALogP 3.07, HBA 6, HBD 1, PSA 92.09, QED 0.62
Compound (SMILES): C=CCc1cccc2cc(C(=O)Nc3ccc(NC(C)=O)cc3)c(=O)oc12
InChIKey: UTQRUSFVTZGCMV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 362.39, ALogP 3.73, HBA 4, HBD 2, PSA 88.41, QED 0.53
Compound (SMILES): O=C(NCc1ccccc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: IHYCDHOEPBVEQK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.28, ALogP 4.03, HBA 2, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): Cn1c(-c2ccccc2)c(O)c(=O)c2ccccc21
InChIKey: SSCIISKBZMVYFJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 251.29, ALogP 2.91, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): Cc1cc(CNC(=O)CCc2nnc(CCCCc3ccccc3)o2)nn1C
InChIKey: KEGYZPUCGGYCSP-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 381.48, ALogP 2.93, HBA 6, HBD 1, PSA 85.84, QED 0.55
Compound (SMILES): S=C(NCCCn1ccnc1)Nc1cccc(Cl)c1
InChIKey: VTKRUWUWZFXTBQ-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 294.81, ALogP 2.91, HBA 3, HBD 2, PSA 41.88, QED 0.66
Compound (SMILES): CCCCCCCNC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2
InChIKey: OUUJBRWYDJDOHO-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 347.46, ALogP 3.9, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): Cc1cc(C(=O)COc2ccccc2C(N)=O)c(C)n1C1CC1
InChIKey: YGBPAQMFYBVPPF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 2.8, HBA 4, HBD 1, PSA 74.32, QED 0.83
Compound (SMILES): Cc1cc(C)nc(/N=C(\N)Nc2ccc(N)cc2)n1
InChIKey: FVIGXDZGYSIKSZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 256.31, ALogP 1.73, HBA 4, HBD 3, PSA 102.21, QED 0.43
Compound (SMILES): COc1ccccc1CNC(=O)c1cnn2c(C)c(Cc3ccc(F)cc3)c(C)nc12
InChIKey: CEJOXQYXPRUYSL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.47, ALogP 4.01, HBA 5, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1C[S+]([O-])c1ccc(Cl)cc1
InChIKey: WTENPTCMVROIBQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.32, ALogP 6.28, HBA 3, HBD 0, PSA 53.27, QED 0.28
Compound (SMILES): CCc1ccc(Cc2cnc(NC(=O)C3=NCCN3)s2)cc1
InChIKey: RSJUCGVKQXEZTO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.41, ALogP 2.24, HBA 5, HBD 2, PSA 66.38, QED 0.89
Compound (SMILES): CCNC(=O)CC1C(=O)N(c2ccc(OC)cc2)C(=O)N1Cc1ccc(OC)cc1
InChIKey: HJTOBRJJPTXTCN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.46, ALogP 2.57, HBA 5, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): O=C(NCC1CCCO1)c1ccccc1
InChIKey: PUWUDJOAVMKLBK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 205.26, ALogP 1.6, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(=O)OC(C)C)n2)c(Br)c1
InChIKey: RSHZXDVGYOUUCS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.24, ALogP 3.97, HBA 4, HBD 1, PSA 68.29, QED 0.82
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIKey: GCUQCANQGRIXCD-JXMROGBWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.3, ALogP 3.26, HBA 4, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)Nc2cccc(OC)c2)nc1N
InChIKey: UHPFENNVMQXYRS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.41, ALogP 1.97, HBA 8, HBD 2, PSA 116.43, QED 0.44
Compound (SMILES): Cc1ccc(-c2nn(-c3cc(Cl)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1C
InChIKey: VZPPUQGTLXTTAP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.84, ALogP 5.23, HBA 5, HBD 0, PSA 78.03, QED 0.35
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCN(CC)CC)c3nc4ccc(C)cc4s3)cc2)CC1.Cl
InChIKey: RXBXKFOTUZBVFE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 587.77, ALogP 4.06, HBA 8, HBD 0, PSA 103.36, QED 0.35
Compound (SMILES): Cc1ccccc1N=C(S)NC(NC(=O)COc1ccccc1)C(Cl)(Cl)Cl
InChIKey: QPHUEWDOXCDLIT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 446.79, ALogP 4.39, HBA 3, HBD 3, PSA 62.72, QED 0.2
Compound (SMILES): COCCCNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1
InChIKey: NMZAEUIWUMGFEI-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 411.48, ALogP 0.68, HBA 7, HBD 1, PSA 110.85, QED 0.67
Compound (SMILES): Fc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1F
InChIKey: LBPYNNJXARHGAG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 334.33, ALogP 4.71, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): CCCCC(C(=O)O)C(C)CC(=O)Nc1ccn(-c2ccccc2)n1
InChIKey: OUABTEZBKXLQFA-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 343.43, ALogP 3.73, HBA 4, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: SZKXFLCVDXGWOQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.43, ALogP 3.32, HBA 5, HBD 2, PSA 87.51, QED 0.49
Compound (SMILES): N=C(NOC(=O)/C=C/c1ccccc1)c1ccc(Br)cc1
InChIKey: BJBNWVXOGJHRLV-IZZDOVSWSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 345.2, ALogP 3.54, HBA 3, HBD 2, PSA 62.18, QED 0.39
Compound (SMILES): Cc1noc(C)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: ZSRMYALZOJVXGP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.36, ALogP 2.19, HBA 5, HBD 2, PSA 98.22, QED 0.91
Compound (SMILES): Cc1ccc(C)c(N2CCN(c3nnnn3-c3ccccc3)CC2)c1
InChIKey: JEMZTFFTDNRKRS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.43, ALogP 2.61, HBA 6, HBD 0, PSA 50.08, QED 0.74
Compound (SMILES): COc1ccccc1CNc1ccccc1F
InChIKey: CMHIMUDCJGMXGP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 231.27, ALogP 3.45, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CCOC(=O)CNC(=O)N1CCCC(N(C)CCc2ccccc2)C1
InChIKey: IVEUTSAGFYUXJB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 1.9, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): O=C([O-])CCSc1ccc2ccccc2n1.[Na+]
InChIKey: QGHAZJDXNSDCTG-UHFFFAOYSA-M
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 233.29, ALogP 2.8, HBA 3, HBD 1, PSA 50.19, QED 0.82
Compound (SMILES): CSc1ccc(CN2CCN(C(=O)COc3ccc(C)cc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: SZZPDYVRIURMQF-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 370.52, ALogP 3.44, HBA 4, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): CCn1c(SCc2ccccc2)nnc1-c1cccnc1
InChIKey: VPHVTDGUKROOHL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.4, ALogP 3.65, HBA 5, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(-c3nc(-c4ccncc4)no3)c2N)cc1OC
InChIKey: PWYQAYRJRSWUFQ-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 422.41, ALogP 1.63, HBA 11, HBD 2, PSA 156.1, QED 0.45
Compound (SMILES): Oc1ccc(-c2nnn[nH]2)c2cccnc12
InChIKey: COSOIVLLWHGBPW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 2572.5 nM (pChEMBL 5.590000152587891)
Descriptors: MW 213.2, ALogP 1.12, HBA 5, HBD 2, PSA 87.58, QED 0.63
Compound (SMILES): CCC(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: GYKMEFCRUFUXED-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 497.65, ALogP 3.3, HBA 10, HBD 0, PSA 97.11, QED 0.38
Compound (SMILES): CCOC(=O)C1CCN(c2cc(C)nc3ccc(OC)cc23)CC1
InChIKey: URRDOJWTIMCQAQ-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 328.41, ALogP 3.33, HBA 5, HBD 0, PSA 51.66, QED 0.81
Compound (SMILES): Cc1cc(=O)n2c(n1)SCOC2
InChIKey: YCQNUDLIFJZIKT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 184.22, ALogP 0.59, HBA 5, HBD 0, PSA 44.12, QED 0.55
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)CC2)cc1
InChIKey: ZZXYDUGSSGIMAF-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 469.54, ALogP 3.6, HBA 5, HBD 1, PSA 78.95, QED 0.6
Compound (SMILES): C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1
InChIKey: GKINROLLKQITES-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.39, ALogP 3.47, HBA 6, HBD 0, PSA 65.6, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(C)c1
InChIKey: HREPGCYZUDQWFS-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 414.45, ALogP 3.96, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=C(NCC(F)(F)F)Nc1nnc(C(F)(F)F)s1
InChIKey: VCVYEVCFSMHJGA-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 294.18, ALogP 2.24, HBA 4, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): CCCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c1C
InChIKey: OMKFMQYQKWDCSC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 451.55, ALogP 3.72, HBA 7, HBD 0, PSA 111.75, QED 0.29
Compound (SMILES): NNC(=O)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: YVVFUNIZOLREFB-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 309.39, ALogP 3.13, HBA 4, HBD 2, PSA 68.01, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)c2cccs2)ccc1NC(=O)Cc1ccccc1
InChIKey: DYYRMXRGEUUHEK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 350.44, ALogP 4.49, HBA 3, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(c3ccccc3F)CC2)c(NC(=O)Nc2ccccc2)c1
InChIKey: FBMJBYSQGCSTTJ-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 462.53, ALogP 4.97, HBA 5, HBD 2, PSA 73.91, QED 0.51
Compound (SMILES): CC(C)CN1CCCC2(CCN(C(=O)c3cccn3C)CC2)C1
InChIKey: ZIAQAHHBOSOTPA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 317.48, ALogP 3, HBA 3, HBD 0, PSA 28.48, QED 0.86