lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1CCc2c(sc(NC(C)=O)c2C#N)C1
InChIKey: QGCQSKFXGURZDP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 248.35, ALogP 3.09, HBA 3, HBD 1, PSA 52.89, QED 0.87
Compound (SMILES): O=C(C(=O)N1CCOCC1)c1cn(CC(=O)N2CCc3ccccc3C2)c2ccccc12
InChIKey: MTGOVMBWCLBNOS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 431.49, ALogP 2.27, HBA 5, HBD 0, PSA 71.85, QED 0.47
Compound (SMILES): Cc1ccc(OCC(=O)NCc2ccco2)cc1C
InChIKey: WAXAUIXWZSKDGZ-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 259.31, ALogP 2.59, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): Cc1nc2ccccc2nc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: OXUGSSBLZJJERS-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 295.3, ALogP 3.43, HBA 5, HBD 0, PSA 78.15, QED 0.54
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2nnn(C)n2)c1
InChIKey: BZKYLINADYBOTH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.32, ALogP 0.35, HBA 7, HBD 2, PSA 93.96, QED 0.79
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1nc2ccc(F)cc2s1.Cl
InChIKey: WOZRHAMGRYQYDN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 552.7, ALogP 4.78, HBA 6, HBD 0, PSA 73.82, QED 0.31
Compound (SMILES): O=C(NC1CCCC1)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1
InChIKey: FWMDMFADWUBUJV-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 404.5, ALogP 1.12, HBA 7, HBD 1, PSA 110.08, QED 0.8
Compound (SMILES): Cc1ccccc1CCNC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIKey: XNQDRTDPIXIMJA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.56, ALogP 1.73, HBA 7, HBD 1, PSA 110.08, QED 0.58
Compound (SMILES): Cc1nc(SCC(=O)NC(C)c2ccccc2)c2oc3ccccc3c2n1
InChIKey: JAZZOTFNXSRTMI-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 377.47, ALogP 4.65, HBA 5, HBD 1, PSA 68.02, QED 0.4
Compound (SMILES): Cc1cc(C)cc(NC(S)=NCc2ccncc2)c1
InChIKey: FONKDHZMNZCADW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 271.39, ALogP 3.6, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(Cn3nnc(-c4ccccc4)n3)n2-c2ccccc2)c1
InChIKey: VIGDAAHABGHEOX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.57, ALogP 4.01, HBA 9, HBD 1, PSA 103.41, QED 0.33
Compound (SMILES): Cc1ccc(C(C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)cc1
InChIKey: MKWMMNORRJNSKN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.33, ALogP 0.38, HBA 7, HBD 1, PSA 113.16, QED 0.65
Compound (SMILES): O=C(O)CCC(=O)NCCc1c(/C=C2/C(=O)NC(=S)N(Cc3ccc(F)cc3)C2=O)[nH]c2ccccc12
InChIKey: PSKAJKMJFXYKJG-UYRXBGFRSA-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 522.56, ALogP 2.66, HBA 5, HBD 4, PSA 131.6, QED 0.19
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/Nc3ccc4c(c3)OCO4)c3ccccc3C2=O)cc1C
InChIKey: ZOTGZILUJKHCTL-FYJGNVAPSA-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 412.45, ALogP 4.67, HBA 5, HBD 1, PSA 67.87, QED 0.5
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)OCc2cccc([N+](=O)[O-])c2)c1
InChIKey: UOJRMGUARHLASY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.32, ALogP 3.3, HBA 5, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: ALQMEBPIJXBLHG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 486.55, ALogP 3.56, HBA 7, HBD 1, PSA 103.4, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C)s1
InChIKey: VEZVROUIORUOSL-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 304.37, ALogP 2.7, HBA 6, HBD 1, PSA 85.34, QED 0.87
Compound (SMILES): CC1(C)Cc2c(sc3c4nnnn4c4nnnn4c23)CO1
InChIKey: PDZSVNFHKWFKTR-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 302.32, ALogP 0.63, HBA 10, HBD 0, PSA 95.39, QED 0.47
Compound (SMILES): COc1ccc(C(=O)OCCOc2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: CBHUDUKEDGAIJM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.92, ALogP 2.61, HBA 7, HBD 0, PSA 91.37, QED 0.45
Compound (SMILES): COc1cc(Nc2ccccc2Cl)c([N+](=O)[O-])nc1[N+](=O)[O-]
InChIKey: NAWUVGVTDMMZCQ-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 324.68, ALogP 3.3, HBA 7, HBD 1, PSA 120.43, QED 0.66
Compound (SMILES): O=C(CNC1CCCCCC1)Nc1ccccc1N1CCCCC1.O=C(O)C(=O)O
InChIKey: PWVNNPNSFALPRM-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 329.49, ALogP 3.93, HBA 3, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): CCC(C)(C)C1CCC2(CC1)NC(CO)(CO)CO2
InChIKey: HXZMPAFKEZIVON-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 271.4, ALogP 1.65, HBA 4, HBD 3, PSA 61.72, QED 0.73
Compound (SMILES): COc1cc(C(=O)Nc2nnc(C)s2)c([N+](=O)[O-])cc1OC
InChIKey: GJKHNHDBJIGXNY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 324.32, ALogP 2.02, HBA 8, HBD 1, PSA 116.48, QED 0.66
Compound (SMILES): O=C(CCc1nnc(CCCc2ccccc2)o1)NCCCC1CCCC1
InChIKey: PGPRAURCIKTBGU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.51, ALogP 4.26, HBA 4, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): Cc1cccc(N/C=C2\C(=O)N(c3cc(Cl)ccc3N3CCOCC3)C(=O)c3ccccc32)n1
InChIKey: YVRYDFZXBZMJCA-PGMHBOJBSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.95, ALogP 4.52, HBA 6, HBD 1, PSA 74.77, QED 0.44
Compound (SMILES): CCN(CC)C(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1OC
InChIKey: VPLXSFQWQCUTHV-NBVRZTHBSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.33, ALogP 4.1, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): CC1(C)CC2=Nc3cc4c(cc3C(c3ccc5c(c3)OCO5)C2=C(O)C1)OCO4
InChIKey: RNWISTFMMHUEEQ-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 391.42, ALogP 4.99, HBA 6, HBD 1, PSA 69.51, QED 0.74
Compound (SMILES): CC(=O)c1ccc(NC(=O)CCOc2cc(C)ccc2C)cc1
InChIKey: LROMAGJUGRDNIG-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 311.38, ALogP 3.91, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): Cc1cc2nc(-c3ccc(O)nc3)n(Cc3ccccc3)c2cc1C
InChIKey: QAPSEPMTVAHENZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.4, ALogP 4.47, HBA 4, HBD 1, PSA 50.94, QED 0.6
Compound (SMILES): Sc1nnc(CSCc2ccccc2Cl)n1C1CCCCC1
InChIKey: DFBXAKHLLSUYNY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.94, ALogP 5.16, HBA 5, HBD 1, PSA 30.71, QED 0.75
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc2oc(SC)nc2c1
InChIKey: BVPIPCDNADNUDJ-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 350.42, ALogP 3.36, HBA 6, HBD 1, PSA 81.43, QED 0.71
Compound (SMILES): Clc1ccc2oc(-c3cccnc3NCc3ccccc3)nc2c1
InChIKey: SPSQGDIGJAIYSM-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 335.79, ALogP 5.16, HBA 4, HBD 1, PSA 50.95, QED 0.56
Compound (SMILES): Cl.OC(COCC1COc2ccccc2O1)CN1CCc2ccccc2C1
InChIKey: PEBFFONBKFVQTP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.43, ALogP 2.26, HBA 5, HBD 1, PSA 51.16, QED 0.86
Compound (SMILES): CCOC(=O)c1c(C#N)cnn1-c1ccc(C)cc1
InChIKey: HHOGEIRKMFESNV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 255.28, ALogP 2.23, HBA 5, HBD 0, PSA 67.91, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)C2CCN(CC(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1
InChIKey: PYPQMXPVVRXNPE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.53, ALogP 3.38, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): COCCSc1ccccc1C(=O)Nc1ccncc1
InChIKey: APPNVXZUDMZANE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.37, ALogP 3.07, HBA 4, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): Cc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)Cc1ccc(Cl)cc1
InChIKey: MZUHZDHHKDQCLB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 430.98, ALogP 5.24, HBA 3, HBD 1, PSA 62.55, QED 0.68
Compound (SMILES): CCOC(=O)Cc1c(C)nc2c(-c3ccc(Cl)cc3)c(C)nn2c1O
InChIKey: LIOIFWMPGRGIMX-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 359.81, ALogP 3.48, HBA 6, HBD 1, PSA 76.72, QED 0.72
Compound (SMILES): CC(C)CCN(CCC(C)C)C(=O)Cc1c(O)nc2ccccc2c1O
InChIKey: UKSLSFKPZIHOPM-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 358.48, ALogP 4.11, HBA 4, HBD 2, PSA 73.66, QED 0.74
Compound (SMILES): CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(F)cc1
InChIKey: MODVLMAXYWTGCP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.41, ALogP 4.04, HBA 5, HBD 0, PSA 60.17, QED 0.53
Compound (SMILES): Cc1cc(C)cc(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c1
InChIKey: NCXNKMQSOIDKRZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.41, ALogP 2.71, HBA 3, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): Cn1c(=O)c2ccccc2n2c(S)nnc12
InChIKey: AWMQHQDTPFMYHT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 232.27, ALogP 0.87, HBA 6, HBD 1, PSA 52.19, QED 0.59
Compound (SMILES): CCOC(=O)Cn1c(-c2cccnc2Cl)nc2cc(C)c(C)cc21
InChIKey: KQJBMLXUXDKGQO-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 343.81, ALogP 3.93, HBA 5, HBD 0, PSA 57.01, QED 0.53
Compound (SMILES): COc1ccc(CCCc2nnc(SCC(=O)Nc3nc(C)cs3)n2C)cc1C
InChIKey: BVJCQSOEKNDNGF-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 431.59, ALogP 3.8, HBA 8, HBD 1, PSA 81.93, QED 0.52
Compound (SMILES): COc1ccc(CNC2CC(=O)N(C)C2=O)cc1
InChIKey: RWSWJRKORRQJIN-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 248.28, ALogP 0.54, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CC(NCc1ccc(-c2ccccc2)cc1)C(O)c1ccccc1.Cl
InChIKey: NQYYUEALMZXRFI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.43, ALogP 4.57, HBA 2, HBD 2, PSA 32.26, QED 0.7
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)nc1C
InChIKey: ZAUPFMSUBLIRBB-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 489.62, ALogP 3.58, HBA 10, HBD 1, PSA 116.07, QED 0.54
Compound (SMILES): C=CCN1C(=O)NC(c2ccc(OC)cc2)(C(F)(F)F)S/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIKey: IOWHZGXWIXJENG-GYHWCHFESA-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 597.62, ALogP 4.66, HBA 9, HBD 1, PSA 108.54, QED 0.31
Compound (SMILES): CCOC(=O)c1c(C)[n+](-c2ccc(C)cc2)c(CC)c2cc(OC)c(OC)cc12.[Cl-]
InChIKey: DOVWWTSLXVXGDR-UHFFFAOYSA-M
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 394.49, ALogP 4.49, HBA 4, HBD 0, PSA 48.64, QED 0.46
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)c1
InChIKey: USGIVNNGXYZTPU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.48, ALogP 4.08, HBA 4, HBD 2, PSA 59.59, QED 0.66
Compound (SMILES): CC1CCN(C(=S)c2ccc3c(c2)OCO3)CC1
InChIKey: NSDXBJZGYJFKIB-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 263.36, ALogP 2.82, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(Cl)(Cl)Cl
InChIKey: JYMSANVMPPHQNZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 507.72, ALogP 2.91, HBA 7, HBD 1, PSA 119.08, QED 0.42
Compound (SMILES): CC(=O)Nc1sc(C)c(C)c1CN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: KQUICZOSRWZWAH-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 407.56, ALogP 2.83, HBA 5, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): Cn1c(CCNS(=O)(=O)c2ccccc2)nc2cc([N+](=O)[O-])ccc21
InChIKey: SYQPMWLSLKVGLC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.4, ALogP 2, HBA 6, HBD 1, PSA 107.13, QED 0.53
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Cn1nnc(C(=O)NCc2cccs2)c1N
InChIKey: WPJBLPRICYGXOC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.88, ALogP 2.45, HBA 7, HBD 3, PSA 114.93, QED 0.58
Compound (SMILES): COC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)c1
InChIKey: DRRZNTKYIFPIEF-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 372.38, ALogP 1.59, HBA 9, HBD 0, PSA 97.35, QED 0.65
Compound (SMILES): CC1CCN(C(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: YLQNJKBADKOIQU-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 368.48, ALogP 1.57, HBA 6, HBD 0, PSA 83.47, QED 0.82
Compound (SMILES): O=C(CSc1cn(Cc2ccccc2)c2ccccc12)N1CCOCC1
InChIKey: IPTFATWBXWSTRY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.49, ALogP 3.64, HBA 4, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): c1cc2c(cc1-c1n[nH]cc1CN1C[C@H]3C[C@H]4C[C@@H](C3)C[C@H]1C4)OCO2
InChIKey: HBMFLTDCCYOFQB-OUPMTCJGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.45, ALogP 3.82, HBA 4, HBD 1, PSA 50.38, QED 0.91
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C1(C(=O)N3c4c(cccc41)C(C)CC3(C)C)C(C#N)=C(N)O2
InChIKey: IGKBQQYBPQYDAW-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 451.53, ALogP 4.19, HBA 6, HBD 1, PSA 97.17, QED 0.6
Compound (SMILES): Cc1c(Cl)cc(-n2cnnn2)cc1[N+](=O)[O-]
InChIKey: AXJNEWFTODEYNN-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 239.62, ALogP 1.53, HBA 6, HBD 0, PSA 86.74, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: QTFCNSJRGFOCAC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 4.61, HBA 2, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): CC(C)CC1NC(=O)N(CC(=O)NC2CCCc3ccccc32)C1=O
InChIKey: XVMMJQHMQPPKBW-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 343.43, ALogP 2.15, HBA 3, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2Nc2ccc3c(c2)OCCO3)ccc1O
InChIKey: MONKOCZVNAKXRD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.44, ALogP 4.54, HBA 7, HBD 2, PSA 77.25, QED 0.52
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N(C(C)C)C2=O)cc1
InChIKey: SCZZHMBFGGVGDZ-BOPFTXTBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.39, ALogP 3.07, HBA 5, HBD 0, PSA 80.06, QED 0.6
Compound (SMILES): CC1CN(CCCOc2ccccc2-c2ccccc2)CC(C)O1.O=C(O)C(=O)O
InChIKey: PQIDOEHQTVEHTR-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 325.45, ALogP 4.23, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): O=C(Cl)OCc1ccccc1
InChIKey: HSDAJNMJOMSNEV-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 170.6, ALogP 2.56, HBA 2, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)C(C#N)c3ccccn3)cc12
InChIKey: CSWVQSMWJSMXLA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 358.43, ALogP 4.28, HBA 6, HBD 0, PSA 71.57, QED 0.51
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIKey: RCLFLJSSFWROMF-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.42, ALogP 3.92, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(NCC(=O)N1CCc2ccccc2C1)c1ccc(Cl)cc1Cl
InChIKey: QKYQKFXPWMQWNE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 363.24, ALogP 3.31, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): O=C(C1CCCN(Cc2ccccc2)C1)N1CCc2ccccc2C1.O=C(O)C(=O)O
InChIKey: CVFPITPMXFHTMU-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 334.46, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): COC(=O)c1cccc(N)c1CN1CCN(c2ccccc2)CC1
InChIKey: WJZQYIQUONQUQC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 325.41, ALogP 2.38, HBA 5, HBD 1, PSA 58.8, QED 0.69
Compound (SMILES): Cc1cc(C)nc(NC(=O)CSc2nc3ccccc3o2)n1
InChIKey: ARZYORFXUISAPF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.37, ALogP 2.97, HBA 6, HBD 1, PSA 80.91, QED 0.75
Compound (SMILES): O=C1CC(=O)CC(c2ccccc2Cl)C1
InChIKey: BPFBAVBCEHCMFU-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 222.67, ALogP 2.75, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CCNc1nc(NC(C)C)nc(Oc2ccc(=O)n(C)n2)n1
InChIKey: SGZVABHFIJQLJO-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.34, ALogP 1.01, HBA 9, HBD 2, PSA 106.85, QED 0.81
Compound (SMILES): CC1CN(c2cc(-c3ccccc3)c3ccccc3n2)CC(C)O1
InChIKey: UZXIGSNSCQTFTO-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 318.42, ALogP 4.52, HBA 3, HBD 0, PSA 25.36, QED 0.69
Compound (SMILES): CC(C)CC(NC(=O)CCCNC(=O)CCC(=O)OC1O[C@H]2OC3(C)CC[C@H]4[C@H](C)CCC(C1C)C24OO3)C(=O)O
InChIKey: UKEGJFCNVSBHRO-JCOIWJHGSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 501.81 nM (pChEMBL 6.300000190734863)
Descriptors: MW 582.69, ALogP 3.03, HBA 9, HBD 3, PSA 158.72, QED 0.18
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2cccs2)s1
InChIKey: IJEMYRHNCXHVIJ-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 265.4, ALogP 3.96, HBA 3, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): CN(Cc1ccc2nonc2c1)Cc1nc(Cc2cccc(F)c2)no1
InChIKey: JTVJFAVTBDDLDR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.36, ALogP 2.97, HBA 7, HBD 0, PSA 81.08, QED 0.53
Compound (SMILES): Cc1ccc2oc(C(=O)N(Cc3ccncc3)CC3CCCO3)c(C)c2c1
InChIKey: HWDDZLRLWUYZDN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 364.45, ALogP 4.27, HBA 4, HBD 0, PSA 55.57, QED 0.68
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccc(C(C)C)cc1
InChIKey: AGKJEXHCYJVYBJ-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 303.38, ALogP 3.91, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccccc1
InChIKey: DJVYNAMGIBOBFU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 273.36, ALogP 3.67, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: ATYLKQGRZNFNRB-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 389.45, ALogP 3.8, HBA 4, HBD 1, PSA 65.79, QED 0.74
Compound (SMILES): Fc1cccc(CCN2C(S)=NC[C@@H]2CC2CCCCC2)c1
InChIKey: LZKVLHITYWKZIF-KRWDZBQOSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 320.48, ALogP 4.31, HBA 2, HBD 1, PSA 15.6, QED 0.8
Compound (SMILES): CC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1
InChIKey: KFRUEQDRNCSEGM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 241.29, ALogP 3.04, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): O=S(=O)(NC1CCCCC1Sc1ncccn1)c1ccccc1
InChIKey: LMKOOLSVNOKNCN-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 349.48, ALogP 2.86, HBA 5, HBD 1, PSA 71.95, QED 0.84
Compound (SMILES): O=C(Oc1ccnc2cc(Cl)ccc12)N1CCCCCC1
InChIKey: QBGNBCNFOZTKHI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.78, ALogP 4.26, HBA 3, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): COc1cccc(/C(O)=C/c2nc3ccc(C(=O)NCCc4cccc(C)c4)cc3nc2O)c1
InChIKey: RTVLEAXHBFOWBS-XYGWBWBKSA-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 455.51, ALogP 4.68, HBA 6, HBD 3, PSA 104.57, QED 0.35
Compound (SMILES): O=C(CC(c1ccco1)C1CCCCC1=O)c1ccccc1
InChIKey: BTZLZHBTINJFEA-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 296.37, ALogP 4.4, HBA 3, HBD 0, PSA 47.28, QED 0.77
Compound (SMILES): CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)nn(Cc5ccccc5Cl)c4C)cc3n2)s1
InChIKey: VUDWJJMXFHRVDM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 559.02, ALogP 6.81, HBA 7, HBD 1, PSA 77.11, QED 0.25
Compound (SMILES): Cc1ccc(Nc2nc(=O)c3cc([N+](=O)[O-])ccc3s2)cc1
InChIKey: VAKARYBYDOHDKH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.34, ALogP 3.62, HBA 6, HBD 1, PSA 85.13, QED 0.59
Compound (SMILES): CCCn1c(N)c(C(=O)COc2ccc(Br)cc2F)c(=O)n(C)c1=O
InChIKey: VIXXWAQOYPOSGC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 414.23, ALogP 1.7, HBA 7, HBD 1, PSA 96.32, QED 0.73
Compound (SMILES): COCCCn1c(S)nnc1-c1ccccc1Cl
InChIKey: UPKKQODMZQGYIR-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 283.78, ALogP 2.92, HBA 5, HBD 1, PSA 39.94, QED 0.68
Compound (SMILES): Nc1cccc(C2=Nc3cccc4cccc(c34)N2)c1
InChIKey: YYYQAYCQDWCUAD-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 259.31, ALogP 3.93, HBA 3, HBD 2, PSA 50.41, QED 0.65