lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1
InChIKey: PZWJXYZSYKJCEF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.27, ALogP 1.14, HBA 7, HBD 1, PSA 95.92, QED 0.83
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)c1
InChIKey: WYGOXTNSMJHDGA-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 346.43, ALogP 4.49, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)/C=C/c2ccco2)c1
InChIKey: QLENBHULDZNUJW-BQYQJAHWSA-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 286.36, ALogP 3.11, HBA 3, HBD 2, PSA 54.27, QED 0.67
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccc(F)cc3)c(C)o2)cc1
InChIKey: ZNEQOQSVGKYIPL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 416.47, ALogP 3.36, HBA 5, HBD 1, PSA 87.42, QED 0.57
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1
InChIKey: CUNUNCZOZYNBKG-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 411.87, ALogP 5.38, HBA 6, HBD 1, PSA 81.16, QED 0.43
Compound (SMILES): CC(=O)N/C(=C\c1ccccc1)C(=O)Nc1ccccc1C
InChIKey: FXCOIWAGIGGPCD-ATVHPVEESA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 294.35, ALogP 3.11, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): COCCCNC(=O)Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21
InChIKey: GMBFLILQMXUKGZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.51, ALogP 0.39, HBA 8, HBD 1, PSA 102.64, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)C2CC(=O)N=C(NNC(=O)c3ccc(Cl)cc3)S2)cc1
InChIKey: ZGLBWPNKQIHGGK-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 432.89, ALogP 2.61, HBA 6, HBD 3, PSA 108.89, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIKey: XYGZNIPFMPIBAH-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 473.5, ALogP 3.85, HBA 5, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): O=P(O)(CCc1ccncc1)CN1CCCCC1
InChIKey: FYAYTBAFXQVMEE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 268.3, ALogP 2.34, HBA 3, HBD 1, PSA 53.43, QED 0.83
Compound (SMILES): COc1ccc(C(O)C(CN2CCOCC2)c2ccccc2)cc1F.Cl
InChIKey: VJLCRYXVRYNFKK-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 345.41, ALogP 2.98, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCNC(C)=O)c2ccccc23)cc1
InChIKey: FBOPHOLMFLYCLT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.51, ALogP 2.22, HBA 8, HBD 2, PSA 118.35, QED 0.42
Compound (SMILES): O=C(NC1C=CS(=O)(=O)C1)c1ccccc1
InChIKey: XKCPWDPWLFQCKE-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 237.28, ALogP 0.73, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): Cc1cc(C)cc(N=C(S)N2CC(C)OC(C)C2)c1
InChIKey: GSSGVDMMWFPLRN-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 278.42, ALogP 3.33, HBA 2, HBD 1, PSA 24.83, QED 0.48
Compound (SMILES): Cc1ccccc1-n1c(N)c(C(=O)Nc2ccc(F)cc2)sc1=S
InChIKey: OUFJXSHEYJWTNR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.45, ALogP 4.55, HBA 5, HBD 2, PSA 60.05, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)cc1
InChIKey: FFQZJNXUMHFOSF-STZFKDTASA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 407.47, ALogP 4.43, HBA 5, HBD 0, PSA 65.07, QED 0.69
Compound (SMILES): CC(CC(=O)O)CC(=O)Nc1nncs1
InChIKey: OWYYNESMEFQDQD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 229.26, ALogP 0.98, HBA 5, HBD 2, PSA 92.18, QED 0.78
Compound (SMILES): N#Cc1nc(COc2ccccc2F)oc1NCc1ccc(F)cc1
InChIKey: MGDAYNLSMTZVMD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 341.32, ALogP 4.02, HBA 5, HBD 1, PSA 71.08, QED 0.73
Compound (SMILES): Cc1nc2sc(-c3ccccc3)cc2c(=O)n1N
InChIKey: MOBMYMHZBSTZQV-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 257.32, ALogP 2.15, HBA 5, HBD 1, PSA 60.91, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccccc2)o1
InChIKey: HAPHMXUPEVEFOQ-CMDGGOBGSA-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 212.25, ALogP 3.48, HBA 2, HBD 0, PSA 30.21, QED 0.58
Compound (SMILES): CCCS(=O)(=O)c1nc(C)cc(C)c1S(C)(=O)=O
InChIKey: NHDVQAZYGIDXFR-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 291.39, ALogP 1.29, HBA 5, HBD 0, PSA 81.17, QED 0.83
Compound (SMILES): CCCCNC(=O)Nc1ccon1
InChIKey: KINHBJAJZSTIBS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 183.21, ALogP 1.6, HBA 3, HBD 2, PSA 67.16, QED 0.7
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)NCCOc1ccccc1
InChIKey: GMTFFVDVIPHQDJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 324.34, ALogP 1.48, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc([N+](=O)[O-])cn1
InChIKey: XKAASKOXADTLIG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 181.15, ALogP 0.95, HBA 4, HBD 1, PSA 85.13, QED 0.54
Compound (SMILES): COc1cccc(CNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1
InChIKey: NYARUIJTDGOZQD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.44, ALogP 2.3, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): CC1(C(=O)NC2CCCC2)CCC(=O)N1Cc1cccs1
InChIKey: KFJDTPDUAKJECQ-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 306.43, ALogP 2.69, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): O=C(NCCOC12CC3CC(CC(C3)C1)C2)c1cccc(Br)c1
InChIKey: HMGQRJYSHFTTRO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.31, ALogP 4.16, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): NC(=O)C1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)CC1
InChIKey: ULKIUOTYBJJFSJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.53, ALogP 1.95, HBA 5, HBD 1, PSA 105.71, QED 0.57
Compound (SMILES): CCN=C(Nc1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccccc2F)C1=O
InChIKey: CUKKVGBNYCHXHR-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 415.45, ALogP 3.41, HBA 6, HBD 1, PSA 80.23, QED 0.47
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1CC1CCCO1
InChIKey: QHPIEADHRQVPCV-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 235.28, ALogP 1.12, HBA 3, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): CCn1nc(C(=O)Nc2nc3ccc(C)cc3s2)c2ccccc2c1=O
InChIKey: GUMQNLBKXFEKFZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.43, ALogP 3.59, HBA 6, HBD 1, PSA 76.88, QED 0.6
Compound (SMILES): CC(NC(=O)c1ccc(Br)o1)C1CC2CCC1C2
InChIKey: OSTCUPUZPHLOBB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.21, ALogP 3.6, HBA 2, HBD 1, PSA 42.24, QED 0.93
Compound (SMILES): Cc1ncn(C23CC4CC(CC(C4)C2)C3)n1
InChIKey: OQRLZJCTKYSSGD-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 217.32, ALogP 2.51, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)NCc2ccccc2)c(C)c1
InChIKey: NYTKOWLPIJXHCS-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 466.56, ALogP 3.89, HBA 5, HBD 2, PSA 101.57, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)c2cccs2)cc1OC
InChIKey: PYTJKDRTRXGZRT-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 263.32, ALogP 3.02, HBA 4, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=c1c([N+](=O)[O-])cc(C(F)(F)F)cn1Cc1c(Cl)cccc1Cl
InChIKey: LTYDTUSBEKFFJD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 367.11, ALogP 4.13, HBA 4, HBD 0, PSA 65.14, QED 0.61
Compound (SMILES): CN(C(=O)CSc1nc(-c2ccccc2)cs1)C1CCS(=O)(=O)C1
InChIKey: IKABTDQRCILVIN-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 382.53, ALogP 2.55, HBA 6, HBD 0, PSA 67.34, QED 0.74
Compound (SMILES): COCCn1c(SCc2ccc(C(=O)OC)o2)nc2ccccc2c1=O
InChIKey: NVGNHZBTOISYOD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.42, ALogP 2.71, HBA 8, HBD 0, PSA 83.56, QED 0.36
Compound (SMILES): O=S(=O)(NCCC(c1ccc(F)cc1)c1ccco1)c1ccccc1
InChIKey: SAMQDOBRDGVNQR-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 359.42, ALogP 3.92, HBA 3, HBD 1, PSA 59.31, QED 0.7
Compound (SMILES): Cc1c(-n2cc(C(=O)c3ccccc3O)cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C.Cl
InChIKey: WMKSYHGEKCOPOO-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 426.43, ALogP 2.44, HBA 8, HBD 1, PSA 110.02, QED 0.5
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1
InChIKey: LSVWZLGUMMSISX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473, ALogP 3.21, HBA 6, HBD 2, PSA 79.36, QED 0.41
Compound (SMILES): Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCC(=O)NCC(=O)O)c(C)c12
InChIKey: JQDCHFCQLXRBEX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.39, ALogP 1.32, HBA 6, HBD 3, PSA 138.85, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)nc(CCNC(=O)c2ccco2)n3C)cc1
InChIKey: AMOOOGWPTQZZHI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 402.45, ALogP 3.7, HBA 5, HBD 2, PSA 89.16, QED 0.51
Compound (SMILES): Cc1ccccc1-n1c(SCC(=O)NC(N)=O)nc2sc(-c3ccccc3)cc2c1=O
InChIKey: FAERUUZJIOUZJM-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 450.55, ALogP 3.71, HBA 7, HBD 2, PSA 107.08, QED 0.36
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2n[nH]c(-c3ccco3)n2)sc(C)c1C
InChIKey: LTTJVSIBFUEAIY-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 406.49, ALogP 3.65, HBA 8, HBD 2, PSA 110.11, QED 0.46
Compound (SMILES): C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CNC(C)CCCC(C)C)[C@H]3CC12
InChIKey: RINUGOBJPTXRGQ-QEPKOKNYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.57, ALogP 5.11, HBA 3, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OCCn1nnnc1C(c1ccccc1)N1CCOCC1
InChIKey: FHUVGNKIGBLKCO-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 442.91, ALogP 3, HBA 8, HBD 1, PSA 94.4, QED 0.6
Compound (SMILES): CC1CC(C)CN(C(=O)Cn2c(=O)n(CCCCC(=O)NC3CCCC3)c(=O)c3ccccc32)C1
InChIKey: ACFIZICDXVPATH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 482.63, ALogP 2.9, HBA 6, HBD 1, PSA 93.41, QED 0.59
Compound (SMILES): CN(CCc1ccccn1)C(=O)Nc1ccc(Cl)cc1
InChIKey: MHIOAEPGOGUZPB-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 289.77, ALogP 3.44, HBA 2, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(SC(F)F)cc1
InChIKey: VQTROARWYNJKRZ-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 516.52, ALogP 4.82, HBA 7, HBD 2, PSA 102.96, QED 0.28
Compound (SMILES): C=CCn1c(SCc2cccnc2)nnc1-c1ccncc1
InChIKey: ZGNXKXBLYXRAST-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 309.4, ALogP 3.21, HBA 6, HBD 0, PSA 56.49, QED 0.52
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccco3)CC2)c(OC)c1.O=C(O)C(=O)O
InChIKey: YBEBDGRBOTXCAF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 316.4, ALogP 2.61, HBA 5, HBD 0, PSA 38.08, QED 0.82
Compound (SMILES): CCOc1ccc(C(=O)NCc2cccs2)cc1
InChIKey: VCHZAXAWEQHJFR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 261.35, ALogP 3.08, HBA 3, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(C4CCCCC4)CC3)o2)cc1
InChIKey: WFKRHGQRBKQHPT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 446.57, ALogP 3.35, HBA 6, HBD 0, PSA 80.06, QED 0.68
Compound (SMILES): CNCCc1c(C)n[nH]c1C.Cl
InChIKey: KJUJVTBMGDNUCF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 153.23, ALogP 0.79, HBA 2, HBD 2, PSA 40.71, QED 0.67
Compound (SMILES): CN(CCC#N)S(=O)(=O)c1ccc2ncc(C(=O)NCCc3ccccc3)c(O)c2c1
InChIKey: DIJINQOLOLKGCJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 438.51, ALogP 2.45, HBA 6, HBD 2, PSA 123.39, QED 0.56
Compound (SMILES): CCOP(=O)(c1ccccc1)c1nc(-c2ccccc2C)oc1NCc1ccccc1
InChIKey: AHRLPBBRKHDSLN-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 432.46, ALogP 5.53, HBA 5, HBD 1, PSA 64.36, QED 0.37
Compound (SMILES): CC1=NN2C(=N)/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N=C2S1
InChIKey: PUUBJBUYUXGOBF-RPKGUNMRSA-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 377.47, ALogP 4.04, HBA 5, HBD 1, PSA 73.81, QED 0.8
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIKey: SZVKLLDAHPEQJN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.57, ALogP 3.78, HBA 4, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3cccc(F)c3)c2N)cc1OC
InChIKey: DEDYSOHMSGLOIJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 442.45, ALogP 1.63, HBA 8, HBD 3, PSA 133.39, QED 0.46
Compound (SMILES): Cc1cc(=O)nc2c3ccccc3n(C(C)C(=O)Nc3cc(F)ccc3F)n12
InChIKey: KDTBYMBKTKPLJR-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 382.37, ALogP 3.44, HBA 5, HBD 1, PSA 68.4, QED 0.59
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCCCCC3)cc2)cc1
InChIKey: OXQFGTKLDZEQNB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.52, ALogP 4.2, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): COc1cccc(CN2CC(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)CCC2=O)c1
InChIKey: DVUXENKWPGXTKF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.96, ALogP 3.44, HBA 4, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): Cc1nn(CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)c1C
InChIKey: SYRUHNAQLMQWMO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.95, ALogP 2.38, HBA 5, HBD 0, PSA 75.51, QED 0.74
Compound (SMILES): CCC(C)NC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIKey: WHJSBLHNPPKVKH-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 368.5, ALogP 3.99, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CC1(C)CC(=O)c2sc(NC(=O)CN3CCCCC3)nc2C1
InChIKey: DNASLETXEFMKKW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.45, ALogP 2.72, HBA 5, HBD 1, PSA 62.3, QED 0.93
Compound (SMILES): COc1cc(/C=C\C(=O)NCc2ccc3c(c2)cc(C)n3C)cc(OC)c1OC
InChIKey: JMIFUIAMQNIZSP-CLFYSBASSA-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 394.47, ALogP 3.84, HBA 5, HBD 1, PSA 61.72, QED 0.62
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)Cc3ccccc3[N+](=O)[O-])ccc12
InChIKey: FWTWRHPGEZXZHF-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 338.32, ALogP 3.19, HBA 5, HBD 1, PSA 102.45, QED 0.45
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2nc3cc(Br)ccc3s2)n1
InChIKey: ACZKNIMYPNWZEC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 487.33, ALogP 5.38, HBA 6, HBD 1, PSA 78.67, QED 0.5
Compound (SMILES): CC(c1ccccc1)n1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: MXVHGTHUSLQFTQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 349.19, ALogP 1.8, HBA 5, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): CCOC(=O)c1cnc2nc(N3CCOCC3)nn2c1N
InChIKey: RJGZNIDLWPSKCX-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 292.3, ALogP -0.28, HBA 9, HBD 1, PSA 107.87, QED 0.77
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)OCN3C(=O)c4ccccc4C3=O)cc12
InChIKey: GBHGJJRHINQPIV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.45, ALogP 3.81, HBA 7, HBD 0, PSA 81.5, QED 0.37
Compound (SMILES): Cc1ccc(N)cc1CN1CCCC1=O
InChIKey: UGMFPJNRJGALCL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 204.27, ALogP 1.7, HBA 2, HBD 1, PSA 46.33, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(C)C)cc1Br
InChIKey: BPNVXFXSRAXIHM-FNORWQNLSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 298.18, ALogP 3, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Cc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12
InChIKey: AQNCUUIANDEMCX-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 293.75, ALogP 3.06, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): CC(=O)Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccccc1
InChIKey: HWHGAONAPKWJIY-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 456.53, ALogP 4.42, HBA 6, HBD 1, PSA 93.95, QED 0.42
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nc(COc3ccccc3)nc3ccccc23)c(C)c1
InChIKey: KWTURHPAJUOICG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.57, ALogP 5.86, HBA 5, HBD 1, PSA 64.11, QED 0.29
Compound (SMILES): CCN(Cc1cc2ccc(C)cc2nc1O)C(=O)c1ccncc1
InChIKey: RZEYQOJPWQUGCR-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 321.38, ALogP 3.31, HBA 4, HBD 1, PSA 66.32, QED 0.8
Compound (SMILES): OCC1(Cc2ccccc2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: NDWHGHUASWOFEF-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2113.3 nM (pChEMBL 5.675000190734863)
Descriptors: MW 363.42, ALogP 4.52, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COc1ccc(-c2cnnn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: SESNODCCSVPKJF-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 296.29, ALogP 2.85, HBA 6, HBD 0, PSA 83.08, QED 0.55
Compound (SMILES): C=CCN1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIKey: CLPMFHZLXQAWQS-GXDHUFHOSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.45, ALogP 4.53, HBA 6, HBD 1, PSA 79.2, QED 0.52
Compound (SMILES): COc1cc(NC(=O)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cccnc1
InChIKey: FJYUXKUMGHHTRO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.26, ALogP 4.9, HBA 4, HBD 2, PSA 80.32, QED 0.62
Compound (SMILES): COc1cccc(-c2noc(-c3ccoc3C)n2)c1
InChIKey: OVXGXMHTKMUMLQ-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 256.26, ALogP 3.31, HBA 5, HBD 0, PSA 61.29, QED 0.72
Compound (SMILES): CC(C)n1cnc2c(Nc3ccc(C(=O)O)cc3)nc(Cl)nc21
InChIKey: YUHFBXLXZJQMEP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 331.76, ALogP 3.5, HBA 6, HBD 2, PSA 92.93, QED 0.71
Compound (SMILES): N#CC1(c2c(O)nc3n(c2=O)CCCS3)CCCCC1
InChIKey: QHJGMZPEDHLTCD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 291.38, ALogP 2.17, HBA 6, HBD 1, PSA 78.91, QED 0.8
Compound (SMILES): O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(Cl)cc2Cl)CC1
InChIKey: KIAPXTSMKKCPAP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 388.32, ALogP 3.01, HBA 3, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CCc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1
InChIKey: ZPJFTBGOKRXOEF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 452.56, ALogP 1.58, HBA 9, HBD 0, PSA 77.53, QED 0.59
Compound (SMILES): CCOCCCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O
InChIKey: OKVZXKLDJPKQKI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.25, ALogP 2.85, HBA 6, HBD 1, PSA 92.32, QED 0.57
Compound (SMILES): C/C(=C\C#N)n1nc(C)cc1N
InChIKey: PKQNVNIJPKXWAL-XVNBXDOJSA-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 162.2, ALogP 1.16, HBA 4, HBD 1, PSA 67.63, QED 0.63
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccc(F)cc2)s1)NCc1ccco1
InChIKey: HURCRUIEEBMMSU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.44, ALogP 2.93, HBA 7, HBD 2, PSA 97.12, QED 0.47