lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)COC(=O)CCCn2c(=O)oc3ccccc32)cc1
InChIKey: IJJMVYVBGSAPFA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.37, ALogP 2.81, HBA 7, HBD 0, PSA 87.74, QED 0.45
Compound (SMILES): COc1ccccc1N=C(S)NCc1cccs1
InChIKey: SPKRPUVJDKPJNZ-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 278.4, ALogP 3.46, HBA 3, HBD 2, PSA 33.62, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1N1C(=O)[C@@H]2C(c3cccc(OC)c3OC)=NO[C@@H]2C1=O
InChIKey: NKTABOJNWQMFFW-QAPCUYQASA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.82, ALogP 2.66, HBA 7, HBD 0, PSA 86.66, QED 0.7
Compound (SMILES): CCOC(=O)Cn1cc(C#N)c(=O)[nH]c1=O
InChIKey: HNNVFEZYLHUIIP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 223.19, ALogP -1.03, HBA 6, HBD 1, PSA 104.95, QED 0.66
Compound (SMILES): Cc1nnc(NC(=O)C(C)Oc2ccc3c(C)cc(=O)oc3c2)s1
InChIKey: WRRPDOYKPXSJRK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.38, ALogP 2.67, HBA 7, HBD 1, PSA 94.32, QED 0.73
Compound (SMILES): COc1cc(C2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)ccc1O
InChIKey: DJRQQUHZSHQABJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 468.55, ALogP 3.58, HBA 7, HBD 2, PSA 99.54, QED 0.51
Compound (SMILES): Cc1nonc1CC(=O)N1CCCC(C(=O)c2ccc(Cl)cc2)C1
InChIKey: RFICXYYAQJSDBQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.8, ALogP 2.7, HBA 5, HBD 0, PSA 76.3, QED 0.79
Compound (SMILES): COC(=O)CCCCCNc1ccc(C(=O)OC)cc1N
InChIKey: NNXAQKIRVMTURV-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 294.35, ALogP 2.2, HBA 6, HBD 2, PSA 90.65, QED 0.43
Compound (SMILES): Cc1cc2oc(=O)c(CC(=O)NCCCO)c(C)c2c2occ(C(C)(C)C)c12
InChIKey: KAKFXKIQBHHUPZ-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 385.46, ALogP 3.49, HBA 5, HBD 2, PSA 92.68, QED 0.52
Compound (SMILES): Cc1n[nH]c2c1C(C(C)C)C(C#N)=C(N)O2
InChIKey: PLRSBOAHFFFGNK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 218.26, ALogP 1.54, HBA 4, HBD 2, PSA 87.72, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)NCCC2=CCCCC2)cc1C
InChIKey: XOIPZINSIUZHCL-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 386.49, ALogP 2.97, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(C2OCCO2)cc1CS(=O)(=O)c1ccccc1
InChIKey: DMJUHYKQMRYMBP-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 = 100 nM (pChEMBL 7)
Descriptors: MW 349.36, ALogP 2.61, HBA 6, HBD 0, PSA 95.74, QED 0.61
Compound (SMILES): COc1ccc(/C=C2\SC(NS(=O)(=O)c3cccs3)=NC2=O)cc1
InChIKey: HJLZRJRRWXWJPM-XFXZXTDPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.47, ALogP 2.71, HBA 6, HBD 1, PSA 84.83, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: HZJKOFJYUHLFEL-FYJGNVAPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.88, ALogP 4.76, HBA 3, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(CCNc2cccc3ccccc23)c([N+](=O)[O-])c1
InChIKey: RHOGJKLRLPILQR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.34, ALogP 4.31, HBA 5, HBD 1, PSA 98.31, QED 0.53
Compound (SMILES): CN(Cc1c(F)cccc1Cl)C(=O)CCc1c[nH]c2ccccc12
InChIKey: CTVATPZGQXFWSA-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 344.82, ALogP 4.55, HBA 1, HBD 1, PSA 36.1, QED 0.72
Compound (SMILES): CN(C(=O)c1cc(COc2ccc(F)cc2Cl)on1)C1CCCc2ccccc21
InChIKey: CLKVLFNZCGGXRL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.86, ALogP 5.2, HBA 4, HBD 0, PSA 55.57, QED 0.58
Compound (SMILES): CCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccccc5s4)nn23)cc1
InChIKey: VSPYYPOAUXGBCJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 462.56, ALogP 4.53, HBA 9, HBD 1, PSA 94.3, QED 0.36
Compound (SMILES): O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)NCCN1CCN(c2ccccc2)CC1
InChIKey: LRRZMZKYAFQKNZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 469.97, ALogP 2.06, HBA 6, HBD 2, PSA 90.44, QED 0.53
Compound (SMILES): O=C(COc1ccccc1)NC(NC(S)=Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl
InChIKey: BNVBSMSTBHBPOG-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 476.77, ALogP 3.78, HBA 4, HBD 4, PSA 100.02, QED 0.16
Compound (SMILES): Cc1ccccc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1.Cl
InChIKey: PFXFNSKXKYPOFY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.43, ALogP 1.6, HBA 8, HBD 1, PSA 75.64, QED 0.89
Compound (SMILES): CCOc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: CEQJHDRHJRWKRT-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 461.47, ALogP 3.33, HBA 6, HBD 3, PSA 109.36, QED 0.52
Compound (SMILES): O=C(NC1CCCCCCC1)c1ccc(Br)o1
InChIKey: QHJMYECJBHGFHH-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 300.2, ALogP 3.88, HBA 2, HBD 1, PSA 42.24, QED 0.9
Compound (SMILES): Cn1c(S)nc2cccnc21
InChIKey: XDRROGHZOCQQIB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 165.22, ALogP 1.26, HBA 4, HBD 1, PSA 30.71, QED 0.6
Compound (SMILES): CCCC(O)(CCN1CCOCC1)c1ccc(Cl)cc1
InChIKey: RUPLEXNPIPEOBN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.83, ALogP 3.05, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccccc3OC)o2)CC1
InChIKey: FFBDMMYPKUNOTE-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 406.46, ALogP 2.14, HBA 8, HBD 0, PSA 98, QED 0.67
Compound (SMILES): COc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1
InChIKey: UGGHGGSDQUSSEE-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 417.53, ALogP 1.94, HBA 5, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): CC(=O)c1ccccc1NC(=O)CSc1nnc2ccccn12
InChIKey: AFJWIQAQCIKBAN-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 326.38, ALogP 2.66, HBA 6, HBD 1, PSA 76.36, QED 0.58
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)cc1
InChIKey: NAAKIKHAHVUSCG-UKTHLTGXSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 328.35, ALogP 2.12, HBA 5, HBD 1, PSA 71.78, QED 0.53
Compound (SMILES): COc1ccc2c(c1OC)CCC2=O
InChIKey: XQODIRIVQXQUFN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 192.21, ALogP 1.83, HBA 3, HBD 0, PSA 35.53, QED 0.72
Compound (SMILES): O=C(NCc1ccncc1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1
InChIKey: NSLFUSOLIBETNN-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 451.5, ALogP 2.11, HBA 6, HBD 2, PSA 90.71, QED 0.54
Compound (SMILES): CON1C(=O)C(=O)N(OC)C2CCCCC21
InChIKey: VTIORTGFGKWWEJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 228.25, ALogP 0.09, HBA 4, HBD 0, PSA 59.08, QED 0.63
Compound (SMILES): CCOCCCNC(=O)C(NC(=O)CNC(=O)c1ccccc1)c1ccc(OC)cc1
InChIKey: HQYZSBFOQJWGJZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.5, ALogP 1.83, HBA 5, HBD 3, PSA 105.76, QED 0.45
Compound (SMILES): COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1C
InChIKey: UXFNQNLZSJOANR-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.48, ALogP 2.2, HBA 6, HBD 0, PSA 76.15, QED 0.66
Compound (SMILES): CC(C)CN(CC(C)C)CC(O)COc1ccccc1Br.Cl
InChIKey: OQGVDLGWSSRUEF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 358.32, ALogP 3.8, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): COc1cc(NC(=O)COC(=O)CC(NC(C)=O)c2ccccc2)cc(OC)c1
InChIKey: QVDFOZFWNKXHPN-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 400.43, ALogP 2.45, HBA 6, HBD 2, PSA 102.96, QED 0.63
Compound (SMILES): CCNC(=O)C1CCCN(c2nc(C)cc(C)n2)C1
InChIKey: MMIYATWWTXYHAZ-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 262.36, ALogP 1.45, HBA 4, HBD 1, PSA 58.12, QED 0.9
Compound (SMILES): CCOc1ccc(-n2c(Cc3cc(O)nc(O)n3)nnc2SCC)cc1
InChIKey: NYBXHUQKZWYRHC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.44, ALogP 2.57, HBA 9, HBD 2, PSA 106.18, QED 0.61
Compound (SMILES): CCCCN(C)CCn1c(=S)[nH]c2cc(OCC)c(OCC)cc2c1=O
InChIKey: ZYMCTKXLHVOIHE-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 379.53, ALogP 3.59, HBA 6, HBD 1, PSA 59.49, QED 0.64
Compound (SMILES): N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccccc1Cl)C(=O)c1ccccc1
InChIKey: BERRLCGUJHDHIO-HMAPJEAMSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.84, ALogP 5.25, HBA 4, HBD 0, PSA 67.89, QED 0.41
Compound (SMILES): Cc1ccsc1-c1nc(CN(C)C(C2CC2)C2CC2)c(C)o1
InChIKey: PKOLGWMPCNWXLU-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 316.47, ALogP 4.64, HBA 4, HBD 0, PSA 29.27, QED 0.78
Compound (SMILES): Cc1ccc(NC2=NCC(=O)N2Cc2ccc3c(c2)OCO3)c(C)c1
InChIKey: JZZMDKPVXXVGKV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.38, ALogP 2.84, HBA 5, HBD 1, PSA 63.16, QED 0.94
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(F)cc2)=C(C#N)C1CC(C)C
InChIKey: OGSWXVZVYRKBJK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 386.49, ALogP 4.61, HBA 5, HBD 1, PSA 69.96, QED 0.69
Compound (SMILES): CCOc1cc(NC(=O)CC)c(OCC)cc1N=C(S)NCc1ccco1
InChIKey: HQMOQLPLBJRVCW-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 391.49, ALogP 4.13, HBA 5, HBD 3, PSA 85.09, QED 0.34
Compound (SMILES): CCN(CC)C(=O)COc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12
InChIKey: UONRPVYHVQLKRO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 365.43, ALogP 4.02, HBA 4, HBD 0, PSA 59.75, QED 0.62
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(C)c1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: CITLAZVCZKSNTI-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 379.84, ALogP 4.08, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): COCC(=O)OCC(=O)c1cc(C)n(-c2ccc(Br)cc2)c1C
InChIKey: NFWAJYSOJNUMGW-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 380.24, ALogP 3.23, HBA 5, HBD 0, PSA 57.53, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(O)nc2O)ccc1Br
InChIKey: LFLFZNNYKPMBLK-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 371.22, ALogP 2.08, HBA 7, HBD 3, PSA 108.23, QED 0.71
Compound (SMILES): CCOC(=O)C(CC)n1nc(C)n2c(cc3sccc32)c1=O
InChIKey: IYYJWIPVLLYHNF-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 319.39, ALogP 2.53, HBA 7, HBD 0, PSA 65.6, QED 0.69
Compound (SMILES): COc1cc(Cl)nn(-c2ccccc2)c1=O
InChIKey: GEADLVQFNUOHMM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 236.66, ALogP 1.89, HBA 4, HBD 0, PSA 44.12, QED 0.8
Compound (SMILES): CCOC(=O)C1CCCN(c2c(NCCN(CC)c3ccccc3)c(=O)c2=O)C1
InChIKey: COPSPXQANYMPQK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 399.49, ALogP 2, HBA 7, HBD 1, PSA 78.95, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1
InChIKey: OOAIMARIRZHJJP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.45, ALogP 1.93, HBA 4, HBD 1, PSA 86.79, QED 0.84
Compound (SMILES): Cc1ccc2oc(=O)c(/C=C(\O)c3ccccc3)nc2c1
InChIKey: YJCWVVMSKZPPEW-GDNBJRDFSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 279.3, ALogP 3.55, HBA 4, HBD 1, PSA 63.33, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)CNc2ccc(Br)cc2)cc1
InChIKey: WTTXLGNHKBNWNW-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 304.19, ALogP 4.05, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1cc(C=C2C(=O)OC(C)(C)OC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1
InChIKey: HRHRJOXNLMTMCR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 445.86, ALogP 3.59, HBA 7, HBD 1, PSA 100.16, QED 0.41
Compound (SMILES): COc1cc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc(OC)c1OC
InChIKey: DTBCMCUZCYQGJZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 406.44, ALogP 4.22, HBA 5, HBD 2, PSA 85.89, QED 0.61
Compound (SMILES): COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1
InChIKey: USAMZNUMCMWLSZ-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 460.72, ALogP 5.28, HBA 5, HBD 0, PSA 76.82, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3cc(Cl)ccc3[nH]2)no1
InChIKey: GMGDJIFHXYSDPD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.78, ALogP 3.24, HBA 5, HBD 2, PSA 83.81, QED 0.72
Compound (SMILES): CCN(CC)CCCN/C=C1/C(=O)N(Cc2ccccc2)C(=O)c2ccccc21
InChIKey: GQKRTCAGSAQWNB-OQKWZONESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.52, ALogP 3.53, HBA 4, HBD 1, PSA 52.65, QED 0.4
Compound (SMILES): CC(Cc1ccccc1Sc1ccc(O)cc1)N(C)C.CCO.Cl
InChIKey: VUUBFUHNOZBTFH-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 287.43, ALogP 4.04, HBA 3, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): Cc1ccc(CN(Cc2ccc(C)o2)C(S)=NCC(=O)O)cc1
InChIKey: BXZNRWLIIUTZOZ-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 332.43, ALogP 3.27, HBA 3, HBD 2, PSA 66.04, QED 0.48
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccccc1Br
InChIKey: NIUISBBQDJDGKY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.19, ALogP 2.91, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)c2ccco2)n1
InChIKey: HGEPXNZMANZDQA-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 261.31, ALogP 2.11, HBA 4, HBD 2, PSA 67.16, QED 0.81
Compound (SMILES): CC(=O)c1nccs1
InChIKey: MOMFXATYAINJML-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 127.17, ALogP 1.35, HBA 3, HBD 0, PSA 29.96, QED 0.53
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nc1cccc(NC(=O)c2ccco2)c1
InChIKey: QPAGYKLDKJQHMJ-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 364.4, ALogP 4.17, HBA 4, HBD 2, PSA 80.57, QED 0.69
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccccc1[N+](=O)[O-]
InChIKey: BAVLYSBNEQORIY-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 339.35, ALogP 3.05, HBA 6, HBD 1, PSA 119.25, QED 0.65
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)CCS3)c(OC)c1
InChIKey: IHDLZMYXOXZOSS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 466.58, ALogP 4.93, HBA 5, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): CCOC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2ccc(C(=O)NCCc3ccccc3)cc21
InChIKey: WGFQDDVXLDGILF-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 475.5, ALogP 2.34, HBA 8, HBD 1, PSA 112.54, QED 0.37
Compound (SMILES): NC(=NOC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1cccnc1
InChIKey: NNTSSXRGQAMCKE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.69, ALogP 2.12, HBA 6, HBD 1, PSA 120.71, QED 0.3
Compound (SMILES): O=C(Cn1cc2c(n1)CCCC2)NCc1ccccn1
InChIKey: MGJALTNMTUIGRC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.34, ALogP 1.47, HBA 4, HBD 1, PSA 59.81, QED 0.91
Compound (SMILES): CC(=O)Oc1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1
InChIKey: DBOAGVLHMOFXAM-GZTJUZNOSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 320.34, ALogP 3.9, HBA 4, HBD 0, PSA 52.6, QED 0.49
Compound (SMILES): CN(C)CCNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1
InChIKey: VUDULKAKPNUVLG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 405.3, ALogP 2.85, HBA 5, HBD 1, PSA 79.62, QED 0.77
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CC)s1
InChIKey: NRBAJRJDPABVLI-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 445.6, ALogP 4.14, HBA 9, HBD 2, PSA 101.38, QED 0.31
Compound (SMILES): Brc1ccc(-c2nc3ccccc3s2)s1
InChIKey: XTBLWPNBTNYBTN-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 296.21, ALogP 4.79, HBA 3, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): CN(C)N=Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IFQFVDMOGCFZIF-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 228.28, ALogP 0.89, HBA 4, HBD 1, PSA 88.12, QED 0.62
Compound (SMILES): NNC(=O)c1oc2nc(-c3cccs3)cc(-c3ccco3)c2c1N
InChIKey: SRCFFETXIPCCFE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.36, ALogP 3, HBA 7, HBD 3, PSA 120.31, QED 0.3
Compound (SMILES): COc1cc(C(=O)Nc2nnc(CC(C)C)s2)c([N+](=O)[O-])cc1OC
InChIKey: QINGNMZERMDILN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 366.4, ALogP 2.91, HBA 8, HBD 1, PSA 116.48, QED 0.59
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1
InChIKey: IYAZMFOEKBYHFM-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 442.6, ALogP 2.85, HBA 5, HBD 1, PSA 100.62, QED 0.67
Compound (SMILES): CCCN1CCc2nc(S)nc(O)c2C1
InChIKey: VHYQWHQRBZHKRF-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 225.32, ALogP 1.24, HBA 5, HBD 2, PSA 49.25, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)cc1
InChIKey: YXQCTQKSFALMRM-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 452.54, ALogP 3.76, HBA 8, HBD 2, PSA 106.34, QED 0.4
Compound (SMILES): CC(NC(=O)CCNC(=O)c1ccccc1Cl)C1CC2CCC1C2
InChIKey: PSPNGHVGPUORBC-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 348.87, ALogP 3.4, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): CC1(C)C2CCC(C2)C1(C)NC(=O)CNCC1CCCCC1.Cl
InChIKey: UGCJRUVMVAUJBD-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 306.49, ALogP 3.49, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): COc1cc(C2C3=C(O)c4ccccc4C3=Nc3nc(N)nc(O)c32)ccc1O
InChIKey: FHBIVFMULRTDGU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 388.38, ALogP 3.03, HBA 8, HBD 4, PSA 134.08, QED 0.53
Compound (SMILES): COc1ccccc1Nc1ccc([N+](=O)[O-])cn1
InChIKey: XRMAQAOWAUVJRA-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 245.24, ALogP 2.74, HBA 5, HBD 1, PSA 77.29, QED 0.66
Compound (SMILES): COc1ccc(C2CC(c3ccccc3Cl)Nc3ncnn32)cc1OC
InChIKey: IWLZNVQGZISRKT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.84, ALogP 4.1, HBA 6, HBD 1, PSA 61.2, QED 0.75
Compound (SMILES): O=C(OCc1cc(-c2ccccc2)no1)c1ccc2ccccc2n1
InChIKey: MGSHLXFZOSPXKQ-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 330.34, ALogP 4.25, HBA 5, HBD 0, PSA 65.22, QED 0.52
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NC(=O)c2ccccc2OC)c([N+](=O)[O-])c1
InChIKey: QTXDQZRJYGBRTI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 465.48, ALogP 1.97, HBA 8, HBD 1, PSA 145.15, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(Cl)c1
InChIKey: DHXNICYUGPHUTC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 392.91, ALogP 3.99, HBA 4, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1
InChIKey: DKSDPHWGBANLNP-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 509.63, ALogP 2.87, HBA 5, HBD 2, PSA 104.81, QED 0.49
Compound (SMILES): Cc1cccc(OC(=O)n2c(=S)oc3cc(Cl)ccc32)c1
InChIKey: TXTFTYDDKAVFHN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.77, ALogP 4.97, HBA 5, HBD 0, PSA 44.37, QED 0.59
Compound (SMILES): O=C(COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: AUPBDWOQNYXPAK-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 456.33, ALogP 4.76, HBA 4, HBD 1, PSA 72.47, QED 0.39
Compound (SMILES): CCOc1cc(-c2noc(CCCC(N)=O)n2)cc(Br)c1OC
InChIKey: RFNMAOWYGVYUIG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 384.23, ALogP 2.71, HBA 6, HBD 1, PSA 100.47, QED 0.75
Compound (SMILES): Cc1cc(C)n2nc(C(=O)NCc3ccccc3)cc2n1
InChIKey: IFIFOGGSXIMZSW-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 280.33, ALogP 2.28, HBA 4, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): O=C(NCc1ccco1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: HMRQHLSUCRKQHP-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 419.29, ALogP 2.54, HBA 5, HBD 1, PSA 88.85, QED 0.8