lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)s1)Nc1c(F)cccc1F
InChIKey: RAIKPRSNESCKFJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 410.26, ALogP 3.59, HBA 4, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): O=c1c(-c2nnc(SCc3ccc(Cl)c(Cl)c3)o2)cccn1Cc1ccccc1
InChIKey: ZHQDWRKFEYOOCM-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 444.34, ALogP 5.55, HBA 6, HBD 0, PSA 60.92, QED 0.37
Compound (SMILES): CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccccc4)n32)C1
InChIKey: AYLKPVLLBBYROR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.6, ALogP 4.38, HBA 8, HBD 0, PSA 55.43, QED 0.37
Compound (SMILES): COc1cccc(C(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1
InChIKey: KVJALMUCYIVJCH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.46, ALogP 1.79, HBA 7, HBD 0, PSA 110.06, QED 0.38
Compound (SMILES): Cc1ccc(C)c(N(C)C(=O)c2cc3c(O)nc4ccc(C)cc4c3s2)c1
InChIKey: PWAHDHCOWFBFTD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.48, ALogP 5.36, HBA 4, HBD 1, PSA 53.43, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N([C@H](COCc3cccc(C(F)(F)F)c3)Cc3ccccc3)CC2)cc1
InChIKey: FEDINYRJSNZBFK-SANMLTNESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 560.64, ALogP 5.06, HBA 4, HBD 0, PSA 66.92, QED 0.37
Compound (SMILES): Cc1ccc(/C(O)=C/C2=NCCNC2=O)cc1
InChIKey: ORTSURQBFOLZQZ-WQLSENKSSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 230.27, ALogP 1.46, HBA 3, HBD 2, PSA 61.69, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCn2c(nc3ccccc32)C1
InChIKey: TYJTTZXLZOVOKY-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 326.79, ALogP 3.74, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3nn(C)cc3[N+](=O)[O-])n2)cc1
InChIKey: OHPZETSESKWWJL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.34, ALogP 2.13, HBA 7, HBD 1, PSA 107.88, QED 0.57
Compound (SMILES): O=C(Nc1ccnn1C1CCN(C2CCC2)CC1)c1ccccc1
InChIKey: IEXVJACTIFDGKO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 324.43, ALogP 3.32, HBA 4, HBD 1, PSA 50.16, QED 0.94
Compound (SMILES): Clc1ccc(-[n+]2cc(-c3ccc(Br)cc3)n3c2CCCCC3)cc1.[Br-]
InChIKey: DWNTYYLJMWRDTD-UHFFFAOYSA-M
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.74, ALogP 5.57, HBA 1, HBD 0, PSA 8.81, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(OCCN3CCOCC3)nc(=O)n1CC2
InChIKey: WOPFUVZIUFBMCM-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 387.44, ALogP 1.19, HBA 8, HBD 0, PSA 75.05, QED 0.74
Compound (SMILES): O=C(COC(=O)C1=COCCO1)Nc1ccc2c(c1)OCO2
InChIKey: JJOSHHMZNWJCAT-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 307.26, ALogP 0.79, HBA 7, HBD 1, PSA 92.32, QED 0.82
Compound (SMILES): CC1CCN(c2nc3nonc3nc2Nc2ccc(F)cc2)CC1
InChIKey: QOAOKTPEJLHCBO-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 11697.86 nM (pChEMBL 4.929999828338623)
Descriptors: MW 328.35, ALogP 3.13, HBA 7, HBD 1, PSA 79.97, QED 0.79
Compound (SMILES): CCOC(=O)c1c(C)nc(-c2ccccc2)nc1NC(C)=O
InChIKey: GMPBFIJRKTXKQR-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 299.33, ALogP 2.59, HBA 5, HBD 1, PSA 81.18, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIKey: ABXZGZXVLBYJDK-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 287.38, ALogP 2.74, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): Cc1cc2c(Nc3ccc(O)cc3)ncnc2s1.Cl
InChIKey: STKSDNDHSGMQNQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 257.32, ALogP 3.45, HBA 5, HBD 2, PSA 58.04, QED 0.69
Compound (SMILES): COc1ccccc1N(CCC#N)C(=O)COC(=O)c1ccc(-n2nc(C)cc2C)cc1
InChIKey: XPUWMEFFEGRSLC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 432.48, ALogP 3.6, HBA 7, HBD 0, PSA 97.45, QED 0.5
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(-c3ccco3)on2)cc1OC
InChIKey: XFDXKGVNJKKJRK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 342.35, ALogP 2.92, HBA 6, HBD 1, PSA 86.73, QED 0.71
Compound (SMILES): COc1ccccc1C(=O)N/C(=C/c1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: SHHVSGFYPPMMQD-HMMYKYKNSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 416.43, ALogP 3.8, HBA 4, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIKey: DYCHURWTNOAGFJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 330.45, ALogP 2.33, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): N#Cc1cc(-c2ccccc2)oc1NC(=O)c1ccccc1
InChIKey: IQPQRIVMVCBGEO-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 288.31, ALogP 4.07, HBA 3, HBD 1, PSA 66.03, QED 0.79
Compound (SMILES): COc1ccccc1-n1cnc2cc(NC(=O)c3ccco3)ccc21
InChIKey: KNXNILLVHWQDLW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.35, ALogP 3.88, HBA 5, HBD 1, PSA 69.29, QED 0.62
Compound (SMILES): Oc1ccc(O)c(-c2cnns2)c1
InChIKey: ODTYTJZJKQJDIR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 194.22, ALogP 1.62, HBA 5, HBD 2, PSA 66.24, QED 0.68
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCCN(c3ccccc3)C2)CC1
InChIKey: RDQBJCFZLBVCAH-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 470.46, ALogP 6.25, HBA 2, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): O=C(COC(=O)c1ccc(Br)o1)Nc1nc2ccccc2s1
InChIKey: RUKUPMBFXXYEFX-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 381.21, ALogP 3.45, HBA 6, HBD 1, PSA 81.43, QED 0.7
Compound (SMILES): O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCN1CCCC1
InChIKey: ABZJJNYCDSEYKI-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.48, ALogP 1.99, HBA 6, HBD 1, PSA 53.5, QED 0.85
Compound (SMILES): COc1cccc(C(=O)N2c3ccccc3Sc3ccccc32)c1
InChIKey: FBPIHVVAHJTNMC-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 6883.35 nM (pChEMBL 5.159999847412109)
Descriptors: MW 333.41, ALogP 5.14, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CCc1ccccc1Cl
InChIKey: IFKIIKIQNHWAHR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.92, ALogP 3.21, HBA 4, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2cccc(NC(=O)C(C)C)c2)c([N+](=O)[O-])c1
InChIKey: LWQGHDIWAWMBHP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.37, ALogP 3.45, HBA 5, HBD 2, PSA 110.57, QED 0.61
Compound (SMILES): CC(C)OC(=O)CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: ASMXNTQYEBZSHU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.8, ALogP 2.41, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCCN=C(S)N1CCC(NC(=O)c2ccc(C)cc2)CC1
InChIKey: BTVTXQYOWOCECW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.47, ALogP 2.89, HBA 2, HBD 2, PSA 44.7, QED 0.51
Compound (SMILES): Cc1ccc(CN2CCC(c3cc(-c4cccs4)[nH]n3)CC2)cc1
InChIKey: QWKVLFDZMMXCIJ-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 337.49, ALogP 4.83, HBA 3, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): COc1ccccc1CNc1nc(-c2ccco2)nn1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: CGULGGMQNSSUQH-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 = 1122018.5 nM (pChEMBL 2.950000047683716)
Descriptors: MW 460.52, ALogP 4.55, HBA 8, HBD 1, PSA 99.25, QED 0.38
Compound (SMILES): CC1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)C3c3cccnc3)ccc2O1
InChIKey: QVBYWDGEQKGMRN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.49, ALogP 3.27, HBA 7, HBD 1, PSA 97.55, QED 0.56
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccccc1-c1nc(-c2ccccc2OC)no1
InChIKey: XTVRXXHHMRQUOD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.45, ALogP 5.06, HBA 6, HBD 1, PSA 86.48, QED 0.45
Compound (SMILES): CCOC(=O)C1CCN(CCC(=O)Nc2cccc(Cl)c2C)CC1
InChIKey: RINYNDHGPMMUPG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.86, ALogP 3.25, HBA 4, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): COC(=O)c1c(C)[nH]c(C(=O)CN2CCOCC2)c1C
InChIKey: OAJABGHXZSBZAA-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 280.32, ALogP 0.93, HBA 5, HBD 1, PSA 71.63, QED 0.66
Compound (SMILES): Cc1sc2ncnc(Sc3ccccc3C(=O)O)c2c1C
InChIKey: TZPXEPYUAQIFRO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.41, ALogP 4.16, HBA 5, HBD 1, PSA 63.08, QED 0.74
Compound (SMILES): CCc1cccc(Nc2cc(C)nc3ncnn23)c1
InChIKey: BGYZHUVKUMVRNQ-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 253.31, ALogP 2.74, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CCN(C(=O)c1cnc(NC(C)C)cc1C(F)(F)F)c1ccc(Cl)cc1Cl
InChIKey: HVYCEHABASSMLS-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 420.26, ALogP 5.89, HBA 3, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): COc1c(C)cccc1C(=O)Nc1cc(Cl)ccc1N1CCOCC1
InChIKey: QEDFGTGCHPCYFQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.84, ALogP 3.75, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): COc1cc2cc(CCCOC(=O)c3ccc4c(c3)OCO4)oc(=O)c2cc1OC
InChIKey: AKWUBNVDWXZXQQ-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 412.39, ALogP 3.33, HBA 8, HBD 0, PSA 93.43, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1
InChIKey: MAFSRXGJTIPWGQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.43, ALogP 3.15, HBA 5, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): Cc1ccc(CS(=O)(=O)CCC(=O)NCCN2CCCC2)cc1
InChIKey: DASGTFCPPGRYTR-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.47, ALogP 1.51, HBA 4, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): O=C(COc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1ccc(Br)cc1
InChIKey: PYXDUCZXEHPMDW-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 455.26, ALogP 4.87, HBA 5, HBD 1, PSA 98.54, QED 0.31
Compound (SMILES): COc1ccc(CCNC(=O)CSc2[nH]nc(C)c2[N+](=O)[O-])cc1OC
InChIKey: HAQUTVLJMFCVLQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 380.43, ALogP 2.09, HBA 7, HBD 2, PSA 119.38, QED 0.39
Compound (SMILES): CCOC(=O)C(C(=O)N(C)Cc1ccccc1)C1CCCCC1
InChIKey: DBTUQAGDZPQWDC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.43, ALogP 3.4, HBA 3, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): O=c1cnc2cnc(N3CCNCC3)nc2n1Cc1cccs1
InChIKey: GPWWQIIATJCZNE-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 328.4, ALogP 0.71, HBA 8, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): C=C(C)Cc1c(C)nc(-c2ccccc2)nc1O
InChIKey: KCJSRFXVABQXRY-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 240.31, ALogP 3.28, HBA 3, HBD 1, PSA 46.01, QED 0.84
Compound (SMILES): CC1=NN(C(=O)c2ccc(C)o2)C(O)(c2ccccc2)C1
InChIKey: HVXIPEDKSTXNRN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 284.32, ALogP 2.66, HBA 4, HBD 1, PSA 66.04, QED 0.92
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: RJRCHWIXLNKECU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.79, ALogP 2.74, HBA 3, HBD 1, PSA 65.64, QED 0.92
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCc1ccccc1Cl
InChIKey: WEVVMEVUAXWOJV-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 436.89, ALogP 3.67, HBA 5, HBD 1, PSA 89.27, QED 0.61
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nc(SC)ns3)n2)cc1
InChIKey: XYSDZDXBQFVHIU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.57, ALogP 4.12, HBA 9, HBD 1, PSA 77, QED 0.59
Compound (SMILES): O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: ONPYNNAQRRWXFW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 528.98, ALogP 1.9, HBA 9, HBD 1, PSA 128.42, QED 0.4
Compound (SMILES): C1COCCO1.CCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)C(S)=Nc3ccccc3)C2=O)cc1
InChIKey: MEFOUUNJRSILRW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 621.76
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1)NCc1ccco1
InChIKey: LVPFTFPRHGPUHX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.46, ALogP 2.52, HBA 9, HBD 2, PSA 115.58, QED 0.44
Compound (SMILES): CC1(C)Cc2ccccc2C(NN=C2CCCC2)=N1
InChIKey: NGKDKYCLQPHIGR-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 255.36, ALogP 3.29, HBA 3, HBD 1, PSA 36.75, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2cccc(F)c2)s1
InChIKey: JGMYHCZGMMCFDL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 252.27, ALogP 3.41, HBA 4, HBD 1, PSA 55.17, QED 0.67
Compound (SMILES): CCS(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIKey: KMANZPQCTGXUSH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 307.44, ALogP 3.56, HBA 2, HBD 0, PSA 46.5, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Oc2ccc3c(c2)OCC3=O)cc1
InChIKey: TUGIRKFIQSBPEH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.35, ALogP 3.78, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)OCCc2sc[n+](Cc3ccccc3)c2C)cc1.[Cl-]
InChIKey: WXMSUFWTCLPFFI-UHFFFAOYSA-M
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 352.48, ALogP 4.1, HBA 3, HBD 0, PSA 30.18, QED 0.49
Compound (SMILES): COc1cc(CNCc2ccc(OC)c3ccccc23)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: XATGRMCWRSXUOF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.45, ALogP 4.16, HBA 5, HBD 1, PSA 48.95, QED 0.65
Compound (SMILES): COc1cc(NC(C)CCCN)c2ncccc2c1Oc1ccccc1.O=C(O)CCC(=O)O
InChIKey: ARXBVHIMGBQSKB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.45, ALogP 4.58, HBA 5, HBD 2, PSA 69.4, QED 0.62
Compound (SMILES): COc1ccc(-c2nnc3ccc(SCC(=O)Nc4nccs4)nn23)cc1OC
InChIKey: IUCBALRJJAZKQE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 428.5, ALogP 3, HBA 10, HBD 1, PSA 103.53, QED 0.45
Compound (SMILES): Oc1ccccc1C(=S)N1CCCCC1
InChIKey: FDEJXMBAYGPUFC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.32, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)/C=C/C(=O)N(CC(=O)NC2CCCC2)c2cccc3ccccc23)no1
InChIKey: IXEFPQOMCTYCIY-BUHFOSPRSA-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 446.51, ALogP 3.72, HBA 5, HBD 2, PSA 104.54, QED 0.54
Compound (SMILES): Fc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccccc1)=N2
InChIKey: RJGKQEWUXOEKMT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.34, ALogP 3.65, HBA 4, HBD 1, PSA 49.64, QED 0.78
Compound (SMILES): CCOc1cccc2cc(-c3nnc(NCc4ccc5c(c4)OCO5)s3)c(=O)oc12
InChIKey: BEEPJTVTJWWKFC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 423.45, ALogP 4.05, HBA 9, HBD 1, PSA 95.71, QED 0.46
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3cc(C)ccc3C)CC2)CC1
InChIKey: WJUWXKHTUVEBGU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 530.69, ALogP 3.17, HBA 6, HBD 1, PSA 103.02, QED 0.58
Compound (SMILES): C=CCc1cc(OC)ccc1OCCOCCC(C(=O)OCC)C(=O)OCC
InChIKey: MQHRDJZTELIPBM-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 394.46, ALogP 2.95, HBA 7, HBD 0, PSA 80.29, QED 0.21
Compound (SMILES): COc1ccc(CNc2ncncc2-c2cccnc2)c(OC)c1
InChIKey: DSQSUESMEABUJT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 322.37, ALogP 3.17, HBA 6, HBD 1, PSA 69.16, QED 0.75
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: YUCYIHZNGCCRIW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 428.51, ALogP 0.74, HBA 7, HBD 0, PSA 84.62, QED 0.57
Compound (SMILES): O=C(c1cc(=O)c2ccccc2o1)N1CCN(c2ccccc2F)CC1
InChIKey: VZRNZXDSMSTSPK-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 352.37, ALogP 2.89, HBA 4, HBD 0, PSA 53.76, QED 0.71
Compound (SMILES): COc1ccc(CN2CCN(C(=O)C3CC(=O)N(C4CCCCCC4)C3)CC2)c(OC)c1OC
InChIKey: NJRFVHWDXLQTMH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 473.61, ALogP 2.93, HBA 6, HBD 0, PSA 71.55, QED 0.57
Compound (SMILES): COC(=O)CCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: DTDOPKJMXYAOGA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.36, ALogP 2.39, HBA 5, HBD 1, PSA 79.19, QED 0.86
Compound (SMILES): O=C(Nc1cccnc1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIKey: BGCCANRTBPOCNA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.16, ALogP 3.92, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1nc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1C
InChIKey: SUEIMNIQSGTXBF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 354.86, ALogP 1.89, HBA 5, HBD 0, PSA 58.44, QED 0.84
Compound (SMILES): CCOC(=O)C(Sc1ncc(C#N)c(N)n1)C(C)C
InChIKey: WKUKAYUIRIZZPI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 280.35, ALogP 1.61, HBA 7, HBD 1, PSA 101.89, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cccc(OC)c2O)CC1
InChIKey: DPQNPAFATFSWAD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.33, ALogP 1.32, HBA 5, HBD 1, PSA 79.31, QED 0.91
Compound (SMILES): CCSc1nnc(NC(=O)C(CC)Oc2ccccc2)s1
InChIKey: LSHMVNLJPZFLFR-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 323.44, ALogP 3.45, HBA 6, HBD 1, PSA 64.11, QED 0.62
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CN(C)S(=O)(=O)c2cc(C)ccc2OC)CC1
InChIKey: AUKFXNKEWOXYBB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 412.51, ALogP 1.43, HBA 6, HBD 0, PSA 93.22, QED 0.63
Compound (SMILES): COc1cc2nc(SCC(=O)c3ccc(Br)cc3)n3nc(C)nc3c2cc1OC
InChIKey: JKYKJQAAKBEGGA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.35, ALogP 4.34, HBA 8, HBD 0, PSA 78.61, QED 0.23
Compound (SMILES): COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1ccco1
InChIKey: JMCXIJDCMYOJES-LGMDPLHJSA-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 337.38, ALogP 3.19, HBA 4, HBD 0, PSA 59.75, QED 0.62
Compound (SMILES): CCOC(=O)CSc1nnc(NCC(=O)OC(C)C)c(O)n1
InChIKey: BTMWJMMBDIDCGN-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 330.37, ALogP 0.6, HBA 10, HBD 2, PSA 123.53, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2cnc(SCC(=O)N3CCOCC3)n(C)c2=O)cc1C
InChIKey: XQVVPIUBKICULU-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 416.5, ALogP 1.6, HBA 7, HBD 1, PSA 93.53, QED 0.59
Compound (SMILES): COc1ccc(N2C(=O)CC(Cc3ccc(Br)cc3)C2=O)cc1
InChIKey: BOUUBEXNRJSODJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.23, ALogP 3.58, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1
InChIKey: LMSZIFYQASDBLD-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 374.44, ALogP 3.54, HBA 5, HBD 1, PSA 67.35, QED 0.76
Compound (SMILES): O=C(Nc1ccncc1)c1c(Cl)cccc1Cl
InChIKey: OLJPUMGNYIOTFM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.12, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): COc1cc(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc(OC)c1OC
InChIKey: KJKDGZYJMNDBBW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.51, ALogP 2.49, HBA 6, HBD 1, PSA 94.17, QED 0.72
Compound (SMILES): Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)o1
InChIKey: SBQOPHVRVUFFOK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.51, ALogP 3.66, HBA 5, HBD 0, PSA 70.83, QED 0.6