lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: RLNVYHFUUVGTQV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.46, ALogP 1.9, HBA 4, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): CCCCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c(sc3ccccc32)c1=O
InChIKey: PQWWTHOWYOHZSM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 453.59, ALogP 5.15, HBA 7, HBD 1, PSA 73.22, QED 0.29
Compound (SMILES): CCOC(=O)c1ccc(CNC(=O)CCC(=O)O)cc1
InChIKey: QKHFBIWSVQEZQD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 279.29, ALogP 1.34, HBA 4, HBD 2, PSA 92.7, QED 0.73
Compound (SMILES): Cc1ccc(N=C(S)N2CCOCC2)c(C)c1
InChIKey: BTQREOYPEDPNBE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 250.37, ALogP 2.55, HBA 2, HBD 1, PSA 24.83, QED 0.47
Compound (SMILES): CCC(C)(C(=O)NC1CCCCC1)N(CC1CCCO1)C(=O)c1ccccn1
InChIKey: FRGQLPMXKLSPJY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 387.52, ALogP 3.32, HBA 4, HBD 1, PSA 71.53, QED 0.78
Compound (SMILES): CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: IHFNTDQDXPVXQM-QGOAFFKASA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.55, ALogP 4.18, HBA 5, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1ccc(-c2ccccc2)s1
InChIKey: UPRBUMUAYICSNK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.34, ALogP 4.95, HBA 2, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CC(OC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1)C(=O)N(C)c1ccccc1
InChIKey: TXOSDYDCOWQAJD-NBVRZTHBSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.44, ALogP 3.25, HBA 5, HBD 0, PSA 73.64, QED 0.44
Compound (SMILES): COc1ccc(CC(CN)c2ccccc2)cc1
InChIKey: VELZFQMCEACGTF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 241.33, ALogP 2.98, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)NCCC2=CCCCC2)cc1
InChIKey: PYNBORJNLOTLJS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.43, ALogP 2.68, HBA 3, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): CCCOC(=O)c1ccc(Nc2nc(C)cc(O)n2)cc1
InChIKey: NXORZERXLDIVTD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.32, ALogP 2.8, HBA 6, HBD 2, PSA 84.34, QED 0.82
Compound (SMILES): CCN1/C(=C\C(S)=Nc2ccccc2)Sc2ccccc21
InChIKey: HPEMMDGYVADACB-SFQUDFHCSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.46, ALogP 5.12, HBA 3, HBD 1, PSA 15.6, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: MZNAKNLNBSBMNL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.4, ALogP 2.76, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2
InChIKey: ORFFGRQMMWVHIB-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 194.19, ALogP 1.37, HBA 4, HBD 0, PSA 44.76, QED 0.67
Compound (SMILES): Cl.Oc1cccc(C(O)CNCc2ccc(-c3ccccc3)cc2)c1
InChIKey: PWRLRWASDRRWHF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.4, ALogP 3.88, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Cn2nc(C(=O)Nc3ccc(C)cc3)ccc2=O)cc1
InChIKey: LIJJTXMZZPFRDB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 419.44, ALogP 2.4, HBA 6, HBD 3, PSA 122.19, QED 0.57
Compound (SMILES): Fc1ccccc1Sc1ccccc1CNC1=NCCN1.I
InChIKey: NUXLOHASUDMVPB-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 301.39, ALogP 3.03, HBA 4, HBD 2, PSA 36.42, QED 0.91
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccccc2Cl)cc1
InChIKey: JIYFJNODCDFJEO-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 482.01, ALogP 4.27, HBA 7, HBD 1, PSA 73.97, QED 0.36
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1
InChIKey: KATLAHFVSOEEEU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.56, ALogP 1.9, HBA 6, HBD 2, PSA 121.88, QED 0.52
Compound (SMILES): Cc1cccc2c(N=Nc3ccccc3)c(O)[nH]c12
InChIKey: CSEWMIWLVVWSJN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 251.29, ALogP 4.6, HBA 3, HBD 2, PSA 60.74, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cncc([N+](=O)[O-])c1Nc1ccccc1Cl
InChIKey: SYDNVZOSGOWCBQ-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 294.65, ALogP 3.3, HBA 6, HBD 1, PSA 111.2, QED 0.68
Compound (SMILES): CC(C)c1ccc(C(=O)NNC(=O)C2CC=CCC2C(=O)O)cc1
InChIKey: IXECRYIURURBIM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.38, ALogP 2.24, HBA 3, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): C=CCn1c(SCC(=O)O)nnc1-c1cccs1
InChIKey: RZBIEHOZMMNIEF-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 281.36, ALogP 2.37, HBA 6, HBD 1, PSA 68.01, QED 0.65
Compound (SMILES): C=CCNc1nc(C2(C)CC3(CC(C)(C)OC3=O)C(=O)O2)cs1
InChIKey: WEJPJKNIRSDDBM-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 336.41, ALogP 2.62, HBA 7, HBD 1, PSA 77.52, QED 0.52
Compound (SMILES): CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)c2nccn2C)c1
InChIKey: XFRMUIFYASLOAD-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 381.46, ALogP 2.79, HBA 5, HBD 0, PSA 72.27, QED 0.65
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccncc2)cc1OC
InChIKey: JCUASQQZPPVRAH-GQCTYLIASA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.32, ALogP 2.75, HBA 4, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c([N+](=O)[O-])ccc(O)c12
InChIKey: DYRWLTWOHBGMGT-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 317.68, ALogP 3.73, HBA 5, HBD 1, PSA 93.58, QED 0.57
Compound (SMILES): CN(Cc1cccs1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: FTIUOGWFBBKQAY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 332.43, ALogP 4.39, HBA 5, HBD 0, PSA 41.91, QED 0.56
Compound (SMILES): O=C(OCc1nnc(-c2ccccc2)o1)C1CC(=O)N(c2ccccc2)C1
InChIKey: IJQHCBKYYGRUIH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.37, ALogP 2.83, HBA 6, HBD 0, PSA 85.53, QED 0.65
Compound (SMILES): COCCCN(C(=O)c1ccco1)c1nc(-c2ccc(OC)cc2)cs1
InChIKey: AOLAYLKNDDFVPW-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 372.45, ALogP 4.1, HBA 6, HBD 0, PSA 64.8, QED 0.56
Compound (SMILES): CSc1ncccc1C(=O)OCC(=O)c1ccc(Br)s1
InChIKey: HSEWHWYBHCYBKO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.27, ALogP 3.67, HBA 6, HBD 0, PSA 56.26, QED 0.46
Compound (SMILES): Cc1nnc(Nc2ccc3c(c2)OCO3)c2ccccc12
InChIKey: IBDKKLFMDGNLGZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.3, ALogP 3.41, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC2CCCCCC2)c(OC)c1
InChIKey: NKRMTHYQTCNTKQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 10845.64 nM (pChEMBL 4.960000038146973)
Descriptors: MW 422.53, ALogP 4.24, HBA 4, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc(NC(=S)Nc2ccc(Br)cc2Cl)c1)N1CCOCC1
InChIKey: YZUMHSKQEPJNBD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 490.83, ALogP 3.93, HBA 4, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): C=CCNC(=O)c1ccccc1NC(=O)C1COc2ccccc2O1
InChIKey: SUXSWKCWZYDIHZ-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 338.36, ALogP 2.38, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): C=CCN(CC=C)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1[N+](=O)[O-]
InChIKey: DDOCZJIHICZTON-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.42, ALogP 3.45, HBA 5, HBD 0, PSA 83.76, QED 0.32
Compound (SMILES): Cl.Oc1ccc(N2CCN(C(c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1
InChIKey: QJWNCDCQWJBLEM-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.58, ALogP 3.59, HBA 8, HBD 1, PSA 70.31, QED 0.47
Compound (SMILES): COc1ccccc1OCCNC(=O)c1ccc(Br)cc1
InChIKey: ZTWDLKVBDPARED-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.21, ALogP 3.27, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CC(=O)c1cn(CC(=O)Nc2ccc(C)cc2)c2ccccc12
InChIKey: WTYPEEJVHTVGMX-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 306.37, ALogP 3.79, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): CCCC(=O)NC(c1ccco1)c1c(O)ccc2ccccc12
InChIKey: ZURNWPBNMSUQPF-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 309.37, ALogP 4.14, HBA 3, HBD 2, PSA 62.47, QED 0.74
Compound (SMILES): Cc1ccccc1NC(=S)NC(=O)CCc1ccccc1
InChIKey: XOVBJLWKXPWWTC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.41, ALogP 3.44, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnnn3-c3ccccc3)cs2)cc1
InChIKey: WUOHIXBVXQBECS-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 380.5, ALogP 4.46, HBA 8, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)COC(=O)c2ccccc2S(=O)(=O)N(C)c2ccccc2)no1
InChIKey: YCXSPBXETGYFRG-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 429.45, ALogP 2.6, HBA 7, HBD 1, PSA 118.81, QED 0.57
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NC(=O)COc1ccccc1
InChIKey: ARCWCVVNMQASDQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.32, ALogP 1.85, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): COc1ccc(OCC(=O)NCC(c2ccc(OC)cc2)N2CCCCC2)cc1
InChIKey: VHSJQDWULROBTI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 398.5, ALogP 3.43, HBA 5, HBD 1, PSA 60.03, QED 0.7
Compound (SMILES): Cl.Clc1ccc2nc3c(c(-c4ccccc4)c2c1)CNCC3
InChIKey: JZEYJWBIFQPJRT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.79, ALogP 4.2, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnc3c(c2)COc2ccc(C)cc2-3)c1
InChIKey: CNNBJRQWIRDJNO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.37, ALogP 4.19, HBA 4, HBD 1, PSA 59.42, QED 0.72
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(F)cc4s3)cc2)CC1
InChIKey: IYYLTCAZJOFAMZ-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 433.53, ALogP 4.11, HBA 5, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): Cc1ccc(CCNC(=O)C[S+]([O-])Cc2nc(-c3cccs3)oc2C)cc1
InChIKey: VNEWEMQGYSZHRT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.54, ALogP 3.63, HBA 5, HBD 1, PSA 78.19, QED 0.58
Compound (SMILES): O=C(NNC1CC(=O)N(c2cccc(Cl)c2)C1=O)c1cccnc1
InChIKey: SQYHUXRKASFAAF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 344.76, ALogP 1.3, HBA 5, HBD 2, PSA 91.4, QED 0.64
Compound (SMILES): CCN1/C(=C2\C(=O)N(C)C(=S)N2C)C=Cc2cc(OC)ccc21
InChIKey: XZFXSDUWGIOMIM-CCEZHUSRSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.43, ALogP 2.45, HBA 4, HBD 0, PSA 36.02, QED 0.62
Compound (SMILES): O=C(Nc1ccc(F)cc1)C(=O)C1C(=O)Nc2ccccc21
InChIKey: NXZASYPXSSHAEY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.27, ALogP 2.07, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): Cc1ccccc1-n1ccnc1S
InChIKey: OCZKBYRAKWKTEU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 190.27, ALogP 2.47, HBA 3, HBD 1, PSA 17.82, QED 0.68
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(Cl)s2)nc2ccccc2c1=O
InChIKey: MHLYVNAYFQRYTD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 376.89, ALogP 4.27, HBA 6, HBD 0, PSA 51.96, QED 0.28
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(I)=C/[C@@H](C)C(=O)NCc2ccc(C)o2)cc1
InChIKey: INQZOQZIYAIGIQ-HYDDLTPHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 616.45, ALogP 5.61, HBA 6, HBD 2, PSA 106.87, QED 0.23
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)NC1CCCCCC1
InChIKey: KZXYOFGSLJKZKU-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 428.54, ALogP 4.24, HBA 5, HBD 1, PSA 68.92, QED 0.48
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: VZFAETMGMXHGSN-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 319.38, ALogP 2.46, HBA 4, HBD 0, PSA 55.84, QED 0.87
Compound (SMILES): O=C(CCC(=O)N1CCOCC1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ZVVAICVVFBYPJQ-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 331.2, ALogP 2.57, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): Cc1ccc(CN2CC(C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2=O)cc1
InChIKey: MIAXAWPQFYPGPB-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 455.58, ALogP 3.16, HBA 4, HBD 1, PSA 86.79, QED 0.72
Compound (SMILES): COc1cc(-c2noc(C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc(OC)c1OC
InChIKey: PBWMZVWBTOIQJX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.45, ALogP 3.05, HBA 9, HBD 0, PSA 105.38, QED 0.56
Compound (SMILES): CS(=O)(=O)NNP(=O)(NNS(C)(=O)=O)NC(=O)c1ccc(Br)cc1
InChIKey: OYMHAPWTYNOOOP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.26, ALogP -0.61, HBA 6, HBD 5, PSA 162.57, QED 0.25
Compound (SMILES): CC(=O)Nc1nc(S(C)(=O)=O)n[nH]1
InChIKey: GHETWLORERYLSK-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.21, ALogP -0.83, HBA 5, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): Cc1cc(C(=O)N2CCN(c3ncccc3C#N)CC2)no1
InChIKey: NQIZQKXPFYNOGE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 297.32, ALogP 1.21, HBA 6, HBD 0, PSA 86.26, QED 0.83
Compound (SMILES): CN(C)C(=O)COc1ccc2ccc(=O)oc2c1
InChIKey: KZHLZISGFMVTNM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.25, ALogP 1.26, HBA 4, HBD 0, PSA 59.75, QED 0.77
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)no1
InChIKey: MMYQVTSZIVFREF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 472.34, ALogP 3.35, HBA 6, HBD 2, PSA 118.37, QED 0.57
Compound (SMILES): COc1ccc(C2NC(c3ccc(OC)c(OC)c3OC)C(C)C(=O)C2C)c(OC)c1OC.Cl
InChIKey: QUJRTSQDORHBOH-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 459.54, ALogP 3.97, HBA 8, HBD 1, PSA 84.48, QED 0.64
Compound (SMILES): COc1ccc(-n2c(COc3cccc(C)c3)nnc2SCC(=O)O)cc1
InChIKey: HWSAYPLHEZKXGG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.45, ALogP 3.34, HBA 7, HBD 1, PSA 86.47, QED 0.6
Compound (SMILES): O=C(NC(=S)NCCN1CCOCC1)c1cccc(Cl)c1
InChIKey: GTNQWHODONJIDA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.84, ALogP 1.28, HBA 4, HBD 2, PSA 53.6, QED 0.82
Compound (SMILES): CC(C)c1ccc(N2C(=O)NC(=O)/C(=C/C=C/c3ccco3)C2=O)cc1
InChIKey: CJOKZQXLSSIEPY-CZMAMTTRSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.37, ALogP 3.63, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1Nc1ccccc1
InChIKey: FXHJIMQXQWJNSM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.31, ALogP 1.93, HBA 8, HBD 1, PSA 118.39, QED 0.33
Compound (SMILES): C=CC(C)(C)c1cc2cc3ccoc3cc2oc1=O
InChIKey: FYCCCUNGXGKNJV-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 254.28, ALogP 4, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1cccs1)O2
InChIKey: VYIYRWJBDGFVGJ-WJONJSRFSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 591.71, ALogP 3.54, HBA 9, HBD 3, PSA 154.31, QED 0.36
Compound (SMILES): CC(Sc1nc2ccccc2s1)C(=O)N(C)Cc1ccccc1
InChIKey: PHNSJFGWUSUGQU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.49, ALogP 4.44, HBA 4, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)c1ccccc1
InChIKey: PNZLTMOLEPXZMH-IERDGZPVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.4, ALogP 3.24, HBA 3, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)Nc2sc(CC)cc2C(=O)c2ccc(OC)cc2)CC1
InChIKey: RYVDNKBIXSRLKF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 459.57, ALogP 3.26, HBA 7, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): Cc1ccc(C2=NCC(=O)N(CC(=O)N3CCCCC3)c3sc(C)c(C)c32)cc1
InChIKey: SXRDACATEGJKJC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 409.56, ALogP 3.87, HBA 4, HBD 0, PSA 52.98, QED 0.77
Compound (SMILES): CC1=CC(C)(C)N(C(=O)C(C)N2C(=O)c3ccccc3C2=O)c2ccc(C)cc21
InChIKey: SAKGXRLTNDUPRX-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 388.47, ALogP 4.21, HBA 3, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): CSC1=C(C#N)C(c2ccccc2)C(C(C)=O)=C(C)N1
InChIKey: JFSDHMISHAZGDL-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 284.38, ALogP 3.33, HBA 4, HBD 1, PSA 52.89, QED 0.92
Compound (SMILES): COC(=O)c1ccc(CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)o1
InChIKey: KWJYYUPLVLUTHA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.47, ALogP 3.69, HBA 8, HBD 0, PSA 74.33, QED 0.36
Compound (SMILES): Cc1cc(NC(=O)CC23CC4CC(C2)CC(CC(=O)Nc2cc(C)on2)(C4)C3)no1
InChIKey: XDNMGLKAPXPCDV-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 412.49, ALogP 4.22, HBA 6, HBD 2, PSA 110.26, QED 0.73
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCC2
InChIKey: ZBQJHZDILQUELR-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 309.39, ALogP 2.53, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): O=C(O)CSC1CC(=O)N(c2cccc(Cl)c2)C1=O
InChIKey: SFHCMXCGDCGBOJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.74, ALogP 1.79, HBA 4, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): O=S(=O)(c1ccc(NC2=NN=C(c3cc(F)ccc3F)CS2)cc1)N1CCOCC1
InChIKey: HMGRTHJZSFNTMT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1468 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.51, ALogP 2.9, HBA 7, HBD 1, PSA 83.36, QED 0.77
Compound (SMILES): CCC(C)NC(=O)c1sc2nc(C)c(C(=O)Nc3ccc(Cl)cc3)c(-c3ccc(Br)cc3)c2c1N
InChIKey: PWNAKIICNHJRTD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 571.93, ALogP 7.05, HBA 5, HBD 3, PSA 97.11, QED 0.23
Compound (SMILES): CCOC(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccc(OC)cc1
InChIKey: LIFSWYYOPMJCHE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.39, ALogP 2.55, HBA 6, HBD 1, PSA 76.99, QED 0.64
Compound (SMILES): O=C(CN1CCCCC1)Nc1cccc(Oc2ccccc2)c1
InChIKey: SGIIYAZGAFCUKR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.4, ALogP 3.9, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(O)Cn1ccc2ccccc21
InChIKey: WQJFIWXYPKYBTO-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 175.19, ALogP 1.73, HBA 2, HBD 1, PSA 42.23, QED 0.75