lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1
InChIKey: NAEPNAFHUFJAQM-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 332.81, ALogP 3.67, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3OC)CC2)cc1
InChIKey: CTISJERZMCJIQA-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 385.49, ALogP 2.54, HBA 5, HBD 1, PSA 54.04, QED 0.82
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
InChIKey: QMSPDWBDQAZVBL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.51, ALogP 0.81, HBA 8, HBD 1, PSA 119.71, QED 0.58
Compound (SMILES): Cc1cc2c(cc1C)NC1=C(O)[C@@H](c3c[nH]c4ccc(COc5ccccc5)cc34)OC1=N2
InChIKey: HFWPWIIJNZNRER-AREMUKBSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.5, ALogP 6.36, HBA 5, HBD 3, PSA 78.87, QED 0.35
Compound (SMILES): COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N1CCN(CCO)CC1
InChIKey: MJPSIRZRJXAONJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.57, ALogP 1.56, HBA 9, HBD 1, PSA 113.16, QED 0.44
Compound (SMILES): Cc1ccccc1Cn1cc(NC(=O)c2cc(-c3ccco3)on2)cn1
InChIKey: DDIAPZNZXPLMGL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.36, ALogP 3.74, HBA 6, HBD 1, PSA 86.09, QED 0.59
Compound (SMILES): Cc1ccccc1N(CC(=O)NCc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1
InChIKey: HLOKYEPJBLJYQW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.5, ALogP 2.36, HBA 5, HBD 2, PSA 108.72, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc21
InChIKey: CJROJVIJLWJFTR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 418.82, ALogP 3.93, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NC3CCCCC3)c2=O)cc1OC
InChIKey: HDXAVFKPQQVMSC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 437.5, ALogP 2.62, HBA 7, HBD 1, PSA 91.56, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1
InChIKey: UQZXWDHNFAXIHN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 345.43, ALogP 2.38, HBA 6, HBD 2, PSA 88.91, QED 0.78
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@](C)(CC[C@H]4C(C)(C)CCC[C@]34C)[C@@H]1C[C@H](C1=CC(=O)O[C@@H]1OC(C)=O)O2
InChIKey: RJZULDNPMPWJSC-DYRMSPOOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 502.65, ALogP 5.11, HBA 7, HBD 0, PSA 88.13, QED 0.49
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2N2CCOCC2)c(C)o1
InChIKey: KRRMZCKGZBNRMQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.36, ALogP 2.99, HBA 4, HBD 1, PSA 54.71, QED 0.95
Compound (SMILES): NC(=O)c1ccccc1NC(=O)CCc1ccccc1
InChIKey: USJUKEPNAZAKSG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 268.32, ALogP 2.36, HBA 2, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): COc1cccc(NC(=O)COc2ccccc2)c1
InChIKey: MFAQSPGSUAKCQT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.29, ALogP 2.71, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): O=C(c1ccco1)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: IEVGGDJLUWNUIY-SANMLTNESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 400.52, ALogP 5, HBA 3, HBD 0, PSA 36.69, QED 0.62
Compound (SMILES): CCOc1ccc(CCNC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1OCC
InChIKey: QSHPSXYLBWAPMM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 465.55, ALogP 3.8, HBA 7, HBD 1, PSA 91.68, QED 0.43
Compound (SMILES): COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)CC(C)C)c3ccccc32)S1
InChIKey: PQXLOSGSOGOANM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 491.66, ALogP 4.93, HBA 8, HBD 0, PSA 72.91, QED 0.33
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccccc3F)nc2c1
InChIKey: ZOYKUCYGFBDBSQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 380.81, ALogP 5.47, HBA 3, HBD 1, PSA 55.13, QED 0.51
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCCC2)cc1
InChIKey: BFNVKTUJXVIHRP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.42, ALogP 2.98, HBA 4, HBD 2, PSA 70.67, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIKey: ZRTFOPWDUXHOJR-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.49, ALogP 4.46, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): CC(C)N(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: NKEZNIUMUAANEO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.35, ALogP 3.19, HBA 5, HBD 0, PSA 89.75, QED 0.46
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCCN1CCOCC1
InChIKey: ISZDMHASIJWNPA-VKAVYKQESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.02, ALogP 2.77, HBA 6, HBD 1, PSA 61.88, QED 0.37
Compound (SMILES): Cc1ccc(CN(C(=O)c2sc3ccccc3c2Cl)C2CCS(=O)(=O)C2)cc1
InChIKey: DPLPPLZBRXZILW-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 433.98, ALogP 4.69, HBA 4, HBD 0, PSA 54.45, QED 0.6
Compound (SMILES): COc1ccc2ccccc2c1-c1sc(Nc2ccccc2)n[n+]1-c1ccc(F)cc1.[Cl-]
InChIKey: MENYWZTYBJNYLY-UHFFFAOYSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.51, ALogP 6.13, HBA 4, HBD 1, PSA 38.03, QED 0.34
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1cc([N+](=O)[O-])ccn1
InChIKey: DJRIHOHHHKLNRT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 269.22, ALogP 1.79, HBA 5, HBD 0, PSA 93.41, QED 0.47
Compound (SMILES): O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)NCc1ccc(Cl)cc1
InChIKey: IUZBBDGBEXJVGG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 492, ALogP 2.95, HBA 5, HBD 1, PSA 96.02, QED 0.67
Compound (SMILES): COCCSc1ccccc1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: QDGFYFWRJGHVPG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.49, ALogP 3.39, HBA 4, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): COc1ccc2c(C(=O)c3ccc(C)cc3)n(CCC(N)=O)[n+]([O-])c2c1
InChIKey: WNLBZIYWPPGDLD-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 353.38, ALogP 1.7, HBA 5, HBD 1, PSA 101.26, QED 0.41
Compound (SMILES): CCOC(=O)Cc1csc(SCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)n1
InChIKey: BCZJBACJUDIWJO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 462.98, ALogP 5.43, HBA 7, HBD 1, PSA 77.52, QED 0.34
Compound (SMILES): C/C(NN1CCCCCC1)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: ILDPMLBIOSYVEK-FYWRMAATSA-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 348.45, ALogP 2.05, HBA 5, HBD 2, PSA 81.75, QED 0.6
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)Nc1cccc2ccccc12
InChIKey: IDHDWBYBMVVKKE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 306.32, ALogP 4.18, HBA 2, HBD 3, PSA 78.43, QED 0.68
Compound (SMILES): NC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1
InChIKey: QZBDXUNKIMTHIY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 283.26, ALogP 2.64, HBA 4, HBD 1, PSA 82.01, QED 0.8
Compound (SMILES): CCOc1ccc(CN(C)c2nc(-c3cccnc3)nc3ccccc23)cc1OC
InChIKey: GWMHXHLOZRRYMY-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 400.48, ALogP 4.74, HBA 6, HBD 0, PSA 60.37, QED 0.45
Compound (SMILES): Cc1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: UBKOWVOSSLUPDI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.4, ALogP 3.03, HBA 5, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): COc1ccccc1OCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: GFXHLWPVRYYPJB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.4, ALogP 4.52, HBA 5, HBD 1, PSA 73.59, QED 0.54
Compound (SMILES): CC(C)CCNC(=O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O
InChIKey: XXJCOSFVJFVWAL-LJQANCHMSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 336.44, ALogP 3.55, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Cc1cc(C)c(C)c(OCCCCn2cnc3ccccc3c2=O)c1
InChIKey: IYAGTVNHSHBBGO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.44, ALogP 4.18, HBA 4, HBD 0, PSA 44.12, QED 0.63
Compound (SMILES): CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1N1CCOCC1
InChIKey: DLKBIJMWBYGBGH-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 354.33, ALogP 3.27, HBA 5, HBD 0, PSA 51.66, QED 0.79
Compound (SMILES): COc1ccccc1N1C(=O)C2CC(C)=C(C)CC2C1=O
InChIKey: WHFZICHQZCSDRE-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 285.34, ALogP 2.93, HBA 3, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): Cc1nc(NS(=O)(=O)c2ccccc2C)c2c3c(sc2n1)CCC3
InChIKey: KYTAYEUFVAISBE-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 359.48, ALogP 3.6, HBA 5, HBD 1, PSA 71.95, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC(=O)Nc2ccccc2)c(OC)c1
InChIKey: TYCPVSDREMVEHV-UHFFFAOYSA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 439.47, ALogP 2.9, HBA 6, HBD 3, PSA 114.99, QED 0.55
Compound (SMILES): COCCN=C(S)Nc1ccc(N2CCCCC2)cc1
InChIKey: TZFJAHZSVNAJDB-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 293.44, ALogP 3.02, HBA 3, HBD 2, PSA 36.86, QED 0.38
Compound (SMILES): N#CC1C(C#N)N2CCCN2C1c1ccc(Cl)cc1
InChIKey: QAAHEEMRGUMKBO-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.74, ALogP 2.35, HBA 4, HBD 0, PSA 54.06, QED 0.79
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)c(C(F)(F)F)oc2c(CN3CCCCC3)c(O)ccc12
InChIKey: KFSLKJHUGLVEPH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 437.85, ALogP 5.82, HBA 4, HBD 1, PSA 53.68, QED 0.56
Compound (SMILES): O=C(O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21
InChIKey: RZPYGPYBRPXIIF-CXUHLZMHSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.36, ALogP 2.53, HBA 5, HBD 2, PSA 108.71, QED 0.51
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)N3CCCCCC3)cc21
InChIKey: QUOCPEHLNYBVLB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.51, ALogP 3.85, HBA 3, HBD 0, PSA 63.68, QED 0.72
Compound (SMILES): O=C(Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1)c1ccc(Br)cc1
InChIKey: ALYCNTNHRJEAGB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 476.42, ALogP 5.03, HBA 5, HBD 1, PSA 62.3, QED 0.53
Compound (SMILES): COc1ccc(CN(CCC(c2ccccc2)c2ccco2)C(=O)c2ccco2)cc1
InChIKey: YCFXNWRTAJGVPN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.49, ALogP 5.75, HBA 4, HBD 0, PSA 55.82, QED 0.35
Compound (SMILES): Cc1ccc(Nc2c(-c3cccnc3)nc3ccc(Cl)cn23)cc1
InChIKey: DPUWESYDAWLPBI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 334.81, ALogP 5.1, HBA 4, HBD 1, PSA 42.22, QED 0.57
Compound (SMILES): [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2[nH]c(-c3ccccc3)[n+](CC3CO3)c2-c2ccccc2)cc1
InChIKey: GOVQTEPJVNWFTO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.45, ALogP 4.7, HBA 1, HBD 1, PSA 32.2, QED 0.41
Compound (SMILES): CCCCOc1ccc(-c2ncc(N)cn2)cc1
InChIKey: PJQIFQDOFGVNDV-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 243.31, ALogP 2.9, HBA 4, HBD 1, PSA 61.03, QED 0.82
Compound (SMILES): Cc1noc(Cn2c(=O)c3ccccc3n(CC(=O)Nc3ccc(C(C)C)cc3)c2=O)n1
InChIKey: FTLDCSOQTAHNBM-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 433.47, ALogP 2.67, HBA 8, HBD 1, PSA 112.02, QED 0.5
Compound (SMILES): CC(=O)OC[C@H]1COc2ccc3ccccc3c2[C@H]1N(C)C(C)=O
InChIKey: SBICTSLDTMUAGR-KXBFYZLASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 327.38, ALogP 2.93, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)c21
InChIKey: GTZBOTXLBSNCIX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 492.44, ALogP 3.49, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CCC2)cc1OC
InChIKey: ZOISWSQDQUQSPV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.58, ALogP 3.3, HBA 5, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): Cc1ccc(Cn2c(O)c(N=NC(S)=Nc3ccccc3F)c3ccccc32)cc1
InChIKey: LUWLFIASKWSSBI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.5, ALogP 6.54, HBA 4, HBD 2, PSA 62.24, QED 0.17
Compound (SMILES): Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4cccnc4)c3)oc2c1
InChIKey: ZCJXQJPKWIKDCB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.8, ALogP 5.1, HBA 4, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): C=CCNC(=O)c1onc(CSc2ccccc2F)c1C(=O)O
InChIKey: ZFOPADWSEHTBOP-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 336.34, ALogP 2.72, HBA 5, HBD 2, PSA 92.43, QED 0.6
Compound (SMILES): CC1CC(=O)O1
InChIKey: GSCLMSFRWBPUSK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 86.09, ALogP 0.32, HBA 2, HBD 0, PSA 26.3, QED 0.4
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3nc(N4CCN(CC)CC4)cc(C)c3c2)cc1
InChIKey: VWUPFHKUHIFYQK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 418.54, ALogP 4.34, HBA 5, HBD 1, PSA 57.7, QED 0.65
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2oc(C)nc2C)c1
InChIKey: DVBGIQKSBWBCGT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.28, ALogP 2.75, HBA 4, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): O=C(COC(=O)c1ccc(Br)o1)NCc1ccc(Cl)cc1
InChIKey: PZPZJQFBLSJZQC-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.6, ALogP 3.17, HBA 4, HBD 1, PSA 68.54, QED 0.82
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cnc(O)nc2O)cc1
InChIKey: OVKYLYNVEMJRHR-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 289.29, ALogP 1.93, HBA 6, HBD 3, PSA 104.57, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)N1CCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc23)CC1
InChIKey: NKYDCMLAWPTNDL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.98, ALogP 4.45, HBA 7, HBD 1, PSA 88.41, QED 0.45
Compound (SMILES): Cc1cc(O)nc(-c2cccnc2)n1
InChIKey: XCFHAJVBGFMEBM-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 187.2, ALogP 1.55, HBA 4, HBD 1, PSA 58.9, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc(N2C(=O)CC(N3CCC(C(=O)N4CCCCC4)CC3)C2=O)c1
InChIKey: RAVYZXNVBKJCAP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.52, ALogP 2, HBA 5, HBD 1, PSA 90.03, QED 0.74
Compound (SMILES): Cc1ccc(-c2csc3ncnc(SCC(=O)NCc4ccc5c(c4)OCO5)c23)cc1
InChIKey: IRTLKKIYSSVQED-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.56, ALogP 4.8, HBA 7, HBD 1, PSA 73.34, QED 0.34
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2ccccc2C(F)(F)F)c1
InChIKey: ZASQNWBHWWIMEW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.34, ALogP 4.81, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): Cc1nc(OCC(C)C)c2sc3nc4c(cc3c2n1)COC(C)(C)C4
InChIKey: CFXLRUHCFFBJPL-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 357.48, ALogP 4.43, HBA 6, HBD 0, PSA 57.13, QED 0.69
Compound (SMILES): Cc1c(NC(=O)CS(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: JTNZDKJJRXROFD-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 385.45, ALogP 1.9, HBA 6, HBD 1, PSA 90.17, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1ccc2ccccc2c1
InChIKey: HTDGPERBSREBHY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.46, ALogP 3.48, HBA 4, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)NCc1ccccc1
InChIKey: KXLVTITZYYSPSI-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 458.57, ALogP 2.93, HBA 7, HBD 1, PSA 105.4, QED 0.52
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2sc3nc(C)nc(N4CCC(C)CC4)c3c2C)CC1
InChIKey: OYMJWZIPPQECFU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 444.6, ALogP 3.96, HBA 7, HBD 0, PSA 75.63, QED 0.66
Compound (SMILES): O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCC(=O)NC1CCCC1)Nc1ccc(F)cc1
InChIKey: QLSPITZBYDJASS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 538.67, ALogP 5.32, HBA 7, HBD 2, PSA 93.09, QED 0.22
Compound (SMILES): Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2Cc1ccc(Cl)cc1
InChIKey: XZGAARKTWJOYHQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.85, ALogP 4.41, HBA 4, HBD 0, PSA 39.82, QED 0.54
Compound (SMILES): COc1ccc(C2=NOC(C)(c3nnc(-c4ccc(F)cc4)o3)C2)cc1
InChIKey: FYDJYLBKWFITBV-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 353.35, ALogP 3.92, HBA 6, HBD 0, PSA 69.74, QED 0.71
Compound (SMILES): O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21
InChIKey: HHYXDGSXQHLUIZ-CSBHBGLHSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 544.58, ALogP 5.55, HBA 5, HBD 0, PSA 66.92, QED 0.24
Compound (SMILES): CC(C)C(=O)N1c2ccccc2N=C2CCCC(O)=C2C1c1ccc(N(C)C)cc1
InChIKey: SUKTZWIMQLHZJD-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 403.53, ALogP 5.57, HBA 4, HBD 1, PSA 56.14, QED 0.73
Compound (SMILES): C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@H]12
InChIKey: JDZDAICZQBFFBZ-ROJZGVPDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 446.45, ALogP 2.01, HBA 6, HBD 2, PSA 99.43, QED 0.31
Compound (SMILES): COc1cccc(CNCCc2c[nH]c3ccccc23)c1OCc1ccccc1.Cl
InChIKey: BFGCEGLQHYVGIX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.5, ALogP 5.09, HBA 3, HBD 2, PSA 46.28, QED 0.39
Compound (SMILES): COc1ccc(C(=O)COc2ccc(F)cc2)c(O)c1
InChIKey: UQSXOBJXBDFKRA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.26, ALogP 2.8, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3ncccc3-c3nc4ccccc4[nH]3)CC2)cc1
InChIKey: SSKXCRLKLQUNQL-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 459.58, ALogP 4.07, HBA 6, HBD 1, PSA 74.35, QED 0.44
Compound (SMILES): Cc1ccc2c(CN3CCC(C)CC3)cc(=O)oc2c1C
InChIKey: JCKOVZQVAQMUMJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 285.39, ALogP 3.64, HBA 3, HBD 0, PSA 33.45, QED 0.79
Compound (SMILES): COc1ccc([C@H]2[C@H](C(C)=O)N3N=Cc4ccccc4C3C23C(=O)OC(C)(C)OC3=O)cc1
InChIKey: JVYQRNQDQHCNHS-AHTKWCMKSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.48, ALogP 2.96, HBA 8, HBD 0, PSA 94.5, QED 0.53
Compound (SMILES): COC(=O)c1c(-c2ccc(F)cc2)noc1N
InChIKey: FKFACKNBGDFEOK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 236.2, ALogP 1.85, HBA 5, HBD 1, PSA 78.35, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)CC(C)N2S(=O)(=O)c1nnc(NC(=O)CC(C)C)s1
InChIKey: OPYKAJAIAXYVAZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 394.52, ALogP 2.97, HBA 6, HBD 1, PSA 92.26, QED 0.79
Compound (SMILES): Cc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)o1
InChIKey: LOKKUIZJIPDTCY-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 402.47, ALogP 2.56, HBA 7, HBD 1, PSA 83.22, QED 0.75
Compound (SMILES): Clc1ccc(-c2nnc(-c3ccccc3)o2)cn1
InChIKey: CLJVBMCJJVXUKW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.68, ALogP 3.45, HBA 4, HBD 0, PSA 51.81, QED 0.66
Compound (SMILES): COC(=O)c1sc(NC(=O)/C=C/c2ccccc2Cl)nc1C
InChIKey: DELDAGGXFUWGNK-BQYQJAHWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.8, ALogP 3.54, HBA 5, HBD 1, PSA 68.29, QED 0.68