lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(cnn2C(=O)CCC(=O)NCc2cccc(Br)c2)c1
InChIKey: JAOKSWJGXJBQDH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.28, ALogP 3.84, HBA 4, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): COc1ccc(Cc2nnc(S)n2NC(=O)Nc2ccc(C)cc2)cc1
InChIKey: RDQBADNBPMQCKE-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.45, ALogP 3.25, HBA 6, HBD 3, PSA 81.07, QED 0.6
Compound (SMILES): N#CCC(=N)N1CCN(c2ccccc2Cl)CC1
InChIKey: BNGIWWUISGXOEW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.74, ALogP 2.35, HBA 3, HBD 1, PSA 54.12, QED 0.66
Compound (SMILES): C=C(C)CSc1nnc(CCNC(=O)OC(C)(C)C)o1
InChIKey: WGUZKKQHFABSCM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 299.4, ALogP 2.81, HBA 6, HBD 1, PSA 77.25, QED 0.64
Compound (SMILES): CCOC(=O)Cn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2)n(C)c1=O
InChIKey: YRPMLADWIZNDGF-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 383.41, ALogP 0.92, HBA 9, HBD 0, PSA 91.36, QED 0.62
Compound (SMILES): N#CC(c1cccc(C(F)(F)F)c1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1
InChIKey: JZERLPZFFVFARZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.78, ALogP 4.87, HBA 4, HBD 0, PSA 49.15, QED 0.63
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)C1C3CCC(C3)C1C(c1ccccc1)N2
InChIKey: PNIQDALMXTWOSU-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 346.47, ALogP 4.68, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCc1ccc(NC(=O)CC2C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: BJKTZXZWQIKSGV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 356.38, ALogP 0.71, HBA 6, HBD 2, PSA 102.2, QED 0.84
Compound (SMILES): Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1
InChIKey: BMPHQGFJJAYAPS-YBEGLDIGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.46, ALogP 0.17, HBA 9, HBD 0, PSA 124.35, QED 0.48
Compound (SMILES): COc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(O)nc2c1
InChIKey: BFNUVXZMAKUHEK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.53, ALogP 3.82, HBA 9, HBD 1, PSA 102.33, QED 0.33
Compound (SMILES): c1ccc(-c2ccc3c(c2)NC(C2Nc4cc(-c5ccccc5)ccc4O2)O3)cc1
InChIKey: IOXZAZSRPRGLSP-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 392.46, ALogP 5.98, HBA 4, HBD 2, PSA 42.52, QED 0.45
Compound (SMILES): CCCCCC(=O)N1CCCCC1
InChIKey: WQQIRPPFBDVVLP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 183.29, ALogP 2.58, HBA 1, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)C(C)(C)C)nc2c1
InChIKey: BNKASLLMEMTAFW-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 447.56, ALogP 2.22, HBA 9, HBD 0, PSA 90.73, QED 0.36
Compound (SMILES): Cc1ccc(CNC(=O)c2sc3nc[nH]c(=O)c3c2C)cc1
InChIKey: HYRNFEGQFZRHDP-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 313.38, ALogP 2.53, HBA 4, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)nc1n2CCOC1
InChIKey: VXQIMWLRLVCWLZ-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 341.8, ALogP 3.15, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(N[C@@H]3CCCCNC3=O)c(=O)cc21
InChIKey: HXHQZOCYHNLIDL-AZUAARDMSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 467.57, ALogP 3.03, HBA 7, HBD 3, PSA 97.92, QED 0.6
Compound (SMILES): COc1ccc(C(=O)CN2C(=O)N(c3ccc(C(C)=O)cc3)S(=O)(=O)c3ccccc32)cc1
InChIKey: XOURTBFPAICXFY-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 464.5, ALogP 3.92, HBA 6, HBD 0, PSA 101.06, QED 0.51
Compound (SMILES): COCc1c(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)oc2ccccc12
InChIKey: SBRAQCNVJDHXJG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 443.46, ALogP 1.72, HBA 10, HBD 1, PSA 135.76, QED 0.41
Compound (SMILES): CC(=O)C(=NNc1cc2c(c([N+](=O)[O-])c1C)C(C)(C)CC2(C)C)C(C)=O
InChIKey: CDONZWSZJBBLAF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 3.81, HBA 6, HBD 1, PSA 101.67, QED 0.37
Compound (SMILES): CNC(=O)NC(=O)COC(=O)c1ccc(-n2c(C)ccc2C)cc1
InChIKey: WMKRLEVCYOASPR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.36, ALogP 1.71, HBA 5, HBD 2, PSA 89.43, QED 0.84
Compound (SMILES): O[C@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-SJORKVTESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(CSc2nc3ccncc3n2Cc2ccccc2)cc1
InChIKey: JJCCVEVKTOBUGL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 478.62, ALogP 5.74, HBA 5, HBD 1, PSA 59.81, QED 0.27
Compound (SMILES): CCN(CC)CCNC(=O)c1cc2ccccc2nc1Cl
InChIKey: GKMBRXUTSSCQHK-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 305.81, ALogP 2.96, HBA 3, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): c1ccc(NC2=Nc3cccc4cccc2c34)cc1
InChIKey: PZDWMECEPSATFL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.3, ALogP 4.34, HBA 2, HBD 1, PSA 24.39, QED 0.68
Compound (SMILES): CCOc1ccc(C(=O)NCC(=O)OCc2c(C)noc2C)cc1
InChIKey: DIWUJCQZWGDKKA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.36, ALogP 2.16, HBA 6, HBD 1, PSA 90.66, QED 0.78
Compound (SMILES): Cc1ccc(C2=NN=C(c3ccncc3)c3cc(Br)ccc3N2)cc1
InChIKey: LIQWDZUNKWPVTR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.27, ALogP 4.78, HBA 4, HBD 1, PSA 49.64, QED 0.68
Compound (SMILES): CCN(CC)S(=O)(=O)c1csc(C(=O)NC2CCCCC2)c1
InChIKey: FXAGDVMBMNQSRC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.5, ALogP 2.84, HBA 4, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2Cc2ccco2)c(C)c1
InChIKey: UCVVVLUWHDXVKQ-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 494.65, ALogP 4.97, HBA 9, HBD 1, PSA 98.73, QED 0.26
Compound (SMILES): O=C(C1CCCCC1)N(CCN1CCN(c2ccccc2CO)CC1)c1ccccn1
InChIKey: GEZDUIDOSBIOIB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.57, ALogP 3.31, HBA 5, HBD 1, PSA 59.91, QED 0.74
Compound (SMILES): Cc1cc(O)nc2c1cnn2Cc1ccccc1
InChIKey: NJQHKGVCXFASGF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 239.28, ALogP 2.49, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): Cc1ccc(CNC(=O)CCCN2C(S)=NC(C)(C)CC2C)cc1
InChIKey: PBFRGEGTZRVYPI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.53, ALogP 3.55, HBA 3, HBD 2, PSA 44.7, QED 0.77
Compound (SMILES): O=C(COC(=O)c1nc(Cl)ccc1Cl)c1ccc[nH]1
InChIKey: HIQXVONUWMOUQS-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 299.11, ALogP 2.76, HBA 4, HBD 1, PSA 72.05, QED 0.54
Compound (SMILES): Sc1nnc(Cc2noc3ccccc23)n1-c1ccccc1
InChIKey: JJTWVDXBXGNNSD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.37, ALogP 3.29, HBA 6, HBD 1, PSA 56.74, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)Nn2cnnc2)c1
InChIKey: ROQPAVLQIUQMIK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 233.23, ALogP 1.06, HBA 5, HBD 2, PSA 81.07, QED 0.83
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)NC(CCc1ccccc1)=N2
InChIKey: BULKAXQESNZYGS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.37, ALogP 3.76, HBA 6, HBD 2, PSA 92.39, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)COC(=O)COc2cccc(Br)c2)cc1OC
InChIKey: PISPCLKNDJFKTL-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 424.25, ALogP 3.03, HBA 6, HBD 1, PSA 83.09, QED 0.66
Compound (SMILES): CC(=O)C1C(=O)C=C(c2ccco2)CC1c1ccccc1
InChIKey: DJZZJABZXHWXKR-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 280.32, ALogP 3.62, HBA 3, HBD 0, PSA 47.28, QED 0.81
Compound (SMILES): CCC(=O)c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: MNTWOTUEQFPHDH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.47, ALogP 2.98, HBA 5, HBD 1, PSA 53.01, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: CDANFFIONFJMQY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 475.96, ALogP 5.34, HBA 7, HBD 1, PSA 81.41, QED 0.26
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc(O)c2)CC1
InChIKey: NKLIPAWRADVAMI-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 383.49, ALogP 4.01, HBA 5, HBD 1, PSA 59, QED 0.7
Compound (SMILES): C=CCn1c2ccccc2n2nc(C)c(=O)nc12
InChIKey: XXXXOPZABIVELG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 240.27, ALogP 1.54, HBA 5, HBD 0, PSA 52.19, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)NNC(=S)NC(=O)c1ccco1
InChIKey: VZFNUNJKWZJPIE-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 319.34, ALogP 1.24, HBA 5, HBD 3, PSA 92.6, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)CN1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: JZZXFSCTNOYCGA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.4, ALogP 2.79, HBA 5, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cn(CN3CCN(C)CC3)c3ccccc23)cc1
InChIKey: GBBKVUHCQSZBSW-FMIVXFBMSA-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 389.5, ALogP 3.75, HBA 5, HBD 0, PSA 37.71, QED 0.48
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2[nH]1)NC1CCCC1
InChIKey: SKGCSDUVFFFJEJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 309.82, ALogP 3.37, HBA 3, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/C)NCCCO)C1=O
InChIKey: DKZNADJMTHGNQW-CMDGGOBGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.29, ALogP -0.5, HBA 5, HBD 3, PSA 98.74, QED 0.26
Compound (SMILES): O=[N+]([O-])[N-][n+]1cnn(Cc2ccccc2)c1
InChIKey: KBSNLESVRCOMDP-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 219.2, ALogP 0.55, HBA 4, HBD 0, PSA 78.94, QED 0.43
Compound (SMILES): O=C(Oc1cccc(C(=O)N2CCOCC2)c1)c1ccc(Br)cc1
InChIKey: NMAUWQWDZGFVOK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.23, ALogP 3.14, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): CC(C)c1ccc2[nH]c3nc(SCC(=O)N4CCOCC4)nnc3c2c1
InChIKey: FOCOHUUPFOYJAN-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 371.47, ALogP 2.58, HBA 6, HBD 1, PSA 84, QED 0.71
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)NCCN1CCOCC1
InChIKey: QLRMEVGNRCUYHU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 280.32, ALogP 0.32, HBA 5, HBD 1, PSA 71.78, QED 0.86
Compound (SMILES): COc1ccc2c(c1)c(N=O)c(O)n2C
InChIKey: UGNYXRMGBNSBRR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 206.2, ALogP 2.29, HBA 5, HBD 1, PSA 63.82, QED 0.77
Compound (SMILES): CSC(=NS(=O)(=O)c1ccc(N)cc1)NS(=O)(=O)c1cccs1
InChIKey: QBSCNXUWCJAOBW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 391.52, ALogP 1.72, HBA 7, HBD 2, PSA 118.69, QED 0.47
Compound (SMILES): COc1ccc(OC2C(=O)N(CCc3ccc(OC)c(OC)c3)C2c2ccc3c(c2)OCO3)cc1
InChIKey: LDWPLYUHCYRMSJ-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 477.51, ALogP 4.01, HBA 7, HBD 0, PSA 75.69, QED 0.43
Compound (SMILES): COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: IHZFAMPBBFDMIF-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 454.5, ALogP 3.18, HBA 6, HBD 1, PSA 94.17, QED 0.59
Compound (SMILES): COc1ccccc1N(CC(=O)NCCSCc1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIKey: OXDLCHYQAXTFRO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 484.64, ALogP 4.25, HBA 5, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): CC(C)Oc1nc(-c2ccccc2O)nc2ccccc12
InChIKey: LJHVDKUWDATTSQ-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 280.33, ALogP 3.79, HBA 4, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)N1CCN(C(=O)COc2cccc(C)c2)CC1
InChIKey: FODAEDRKGKSMOM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 368.43, ALogP 2.37, HBA 4, HBD 0, PSA 59.08, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(N)c3cc4c(nc3n2)CC(C)(C)OC4)cc1
InChIKey: USDAWEOPHKDCTQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.51, ALogP 3.2, HBA 8, HBD 2, PSA 112.25, QED 0.47
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCc2ccco2)c1
InChIKey: PPJFMRFTIMZKDZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 447.56, ALogP 2.26, HBA 5, HBD 2, PSA 108.72, QED 0.63
Compound (SMILES): CCCCCCCn1c(NC(=O)CC)nc2ccccc21
InChIKey: XQLLJACJXNKEBS-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 287.41, ALogP 4.36, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): CC1=C(C(=O)Nc2cc(Cl)ccc2C)C(c2cccs2)n2ncnc2N1
InChIKey: QKKMMSNGSKMOEA-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 385.88, ALogP 4.23, HBA 6, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): CCCCCn1c(=S)[nH]c2cc(C(=O)N3CCN(C(=O)OCC)CC3)ccc2c1=O
InChIKey: XCBYYDLVWMZZMS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.55, ALogP 3.16, HBA 6, HBD 1, PSA 87.64, QED 0.56
Compound (SMILES): CCOc1ccc(C)cc1CN(CCCl)CCCl.Cl
InChIKey: VQOPWUHLQCZTEB-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 290.23, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): Nc1nc(NCc2cccs2)nn1-c1ccccc1
InChIKey: HNLHULRRJAWBDY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.35, ALogP 2.52, HBA 6, HBD 2, PSA 68.76, QED 0.76
Compound (SMILES): COc1ccc(OC)c(NC(=O)COC(=O)Cc2ccc(Br)cc2)c1
InChIKey: DUMPDWUMEYXLDE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.25, ALogP 3.19, HBA 5, HBD 1, PSA 73.86, QED 0.71
Compound (SMILES): CC(C)c1ccc(C2CC(=O)Nc3cc4c(cc32)OCCO4)cc1
InChIKey: QCYUHZXMAMTCQW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.39, ALogP 4.06, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21)Nc1ccc(F)c(Cl)c1
InChIKey: TVFBKSPJHFCHCM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 489.91, ALogP 3.5, HBA 6, HBD 2, PSA 110.41, QED 0.41
Compound (SMILES): CCCN(CC1CC1)c1nc(N)c(C#N)c(CC#N)c1C#N
InChIKey: CSENNWKBQHCGNC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.36, ALogP 2.1, HBA 6, HBD 1, PSA 113.52, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIKey: MXNBOHHTKJUKCS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.3, ALogP 4.87, HBA 4, HBD 1, PSA 72.24, QED 0.41
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)N1CCCC1
InChIKey: JMOJWOSNSJXQMT-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 290.18, ALogP 2.23, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1ccccc1Br
InChIKey: WTJWQQBNJLJQTP-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 441.29, ALogP 3.03, HBA 3, HBD 3, PSA 94.3, QED 0.53
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1SCc1ccccc1F
InChIKey: SYCDATNDNQNUAJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.54, ALogP 5.67, HBA 6, HBD 0, PSA 60.17, QED 0.37
Compound (SMILES): Cc1cc(C)cc(Nc2cc(C(=O)NCCCN(C)C3CCCCC3)c3ccccc3n2)c1
InChIKey: OGTANSUXLIDPDX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.62, ALogP 5.98, HBA 4, HBD 2, PSA 57.26, QED 0.42
Compound (SMILES): COc1ccc(/C=C/CN2CCC(CO)(Cc3ccccc3Cl)CC2)cc1
InChIKey: PTOHLKZGNYWIPW-SNAWJCMRSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 385.94, ALogP 4.68, HBA 3, HBD 1, PSA 32.7, QED 0.75
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCN(Cc5ccccc5)CC4)ncn3n2)cc1
InChIKey: IXFZAIVEVDGEHK-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 515.62, ALogP 1.89, HBA 9, HBD 1, PSA 97, QED 0.32
Compound (SMILES): CCOC(=O)C(NC(=O)CC)(Nc1nc2c(s1)CCCC2)C(F)(F)F
InChIKey: OQUWJEFZWZDTLK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.4, ALogP 2.78, HBA 6, HBD 2, PSA 80.32, QED 0.59
Compound (SMILES): Cc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(Cc5ccccc5)CC4)CC3)sc2n1
InChIKey: UZPJBFFPPHBKJQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 452.58, ALogP 2.02, HBA 8, HBD 0, PSA 74.05, QED 0.6
Compound (SMILES): Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4cccc(Br)c4)C3)sc2n1
InChIKey: FUSZJUMOGWNPGF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 462.37, ALogP 2.75, HBA 7, HBD 1, PSA 79.6, QED 0.65
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)COc2ccc(C3CCCCC3)cc2)CC1
InChIKey: UOHRQSNXOMFTGR-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 407.56, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Nc2ccccc2)c1
InChIKey: GSIUZBDRHJIEKA-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 397.46, ALogP 4.14, HBA 4, HBD 3, PSA 96.53, QED 0.58
Compound (SMILES): COc1ccc(Nc2nc(-c3sc(C)nc3C)cs2)c(OC)c1
InChIKey: CVEPKCCPWIVETG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 347.47, ALogP 4.64, HBA 7, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): Cl.Cn1nnnc1SCCNCC#Cc1ccccc1
InChIKey: XDCGDTAJZBTEEH-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 273.36, ALogP 0.94, HBA 6, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1-c1cccc(Cl)c1)c1cccc2c1OCCO2
InChIKey: AADPSPMQYLGCHH-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 469.98, ALogP 5.4, HBA 8, HBD 0, PSA 66.24, QED 0.28
Compound (SMILES): Cc1ccc(N2C(=O)CSCC2=O)cc1
InChIKey: NIARJDWSBMVCTP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 221.28, ALogP 1.6, HBA 3, HBD 0, PSA 37.38, QED 0.68