lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2c3c(n(CCc4ccccc4)cnc3=N)Oc3ccc4ccccc4c32)cc1OC
InChIKey: AKNYOSDSMVKUCT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 1940083.8 nM (pChEMBL 2.7100000381469727)
Descriptors: MW 489.58, ALogP 6.06, HBA 6, HBD 1, PSA 69.36, QED 0.31
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/Nc2c(Cl)cncc2Cl)c1
InChIKey: KCZZIYCUTXJROW-FZSIALSZSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 311.13, ALogP 3.74, HBA 5, HBD 1, PSA 80.42, QED 0.53
Compound (SMILES): COc1cccc(C(=O)N(Cc2sccc2C)C2CCS(=O)(=O)C2)c1
InChIKey: DLQGYIUJSGEGRH-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 379.5, ALogP 2.89, HBA 5, HBD 0, PSA 63.68, QED 0.8
Compound (SMILES): Cn1cc(-c2nnnn2-c2cccc(C(F)(F)F)c2)c(C(F)(F)F)n1
InChIKey: DQENIRMCVLIYKY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.24, ALogP 3.1, HBA 6, HBD 0, PSA 61.42, QED 0.66
Compound (SMILES): O=C(c1ccccc1)c1cc(-c2ccccn2)c(N2CCOCC2)s1
InChIKey: VODCYJLLHGQGDF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.44, ALogP 3.88, HBA 5, HBD 0, PSA 42.43, QED 0.67
Compound (SMILES): CC(=O)NCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O
InChIKey: YFDWCFQYACWSDG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.9, ALogP 3.16, HBA 6, HBD 1, PSA 81.06, QED 0.36
Compound (SMILES): CCOC(=O)CSc1nc(C(C)C)nc2sc(C)c(C)c12
InChIKey: FGPBTAXKSYIKQC-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 = 2339.13 nM (pChEMBL 5.630000114440918)
Descriptors: MW 324.47, ALogP 4.09, HBA 6, HBD 0, PSA 52.08, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: UPRHPLXVQZMXHN-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 370.41, ALogP 2.61, HBA 6, HBD 1, PSA 87.95, QED 0.64
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)n1.Cl
InChIKey: CCBYJZRNPGFCJA-YZWUSWNESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 851.07, ALogP 0, HBA 19, HBD 3, PSA 238.95, QED 0.07
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: NGJATCKDDLQTAA-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 490.65, ALogP 4.75, HBA 6, HBD 0, PSA 66.4, QED 0.41
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)[nH]c1-c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: XDXQZOAZROFXHY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.53, ALogP 5.25, HBA 5, HBD 2, PSA 76.24, QED 0.4
Compound (SMILES): O=C1c2ccccc2NC(c2cccc(F)c2)N1Cc1ccco1
InChIKey: GSOJINZZMMXVMN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.34, ALogP 4.19, HBA 3, HBD 1, PSA 45.48, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1
InChIKey: WZFANJWWGVSNJW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 2.93, HBA 4, HBD 1, PSA 64.24, QED 0.8
Compound (SMILES): Cc1ccc2cc(C#N)c(SCC(=O)NCC3CCCO3)nc2c1
InChIKey: XCOCLBOWXCTXHD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 2.8, HBA 5, HBD 1, PSA 75.01, QED 0.85
Compound (SMILES): Nc1nonc1C(=Nc1ccc(Br)cc1)NO
InChIKey: SPPFXXXDLJDNHI-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 298.1, ALogP 1.47, HBA 6, HBD 3, PSA 109.56, QED 0.44
Compound (SMILES): Cl.O=C(CCN(CCO)Cc1ccccc1)Nc1ccc(Br)cc1
InChIKey: BOABSECIFVDQRE-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 > 14602 nM (pChEMBL 4.835999965667725)
Descriptors: MW 377.28, ALogP 3.27, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N2CCOCC2)n1
InChIKey: LEOXTJRUFANINQ-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 473.47, ALogP 2.58, HBA 7, HBD 0, PSA 98.69, QED 0.57
Compound (SMILES): CC[n+]1c(/C=C/C=C/c2ccc(N(C)C)cc2)sc2ccccc21
InChIKey: NRPYYACQUPIKLE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) fibrils
Measurement: Kd = 1217 nM (pChEMBL 5.920000076293945)
Descriptors: MW 335.5, ALogP 5, HBA 2, HBD 0, PSA 7.12, QED 0.47
Compound (SMILES): C[N+]1=Cc2cc3c(cc2CC1)OCO3
InChIKey: LGDCROILDUSHQX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 190.22, ALogP 1.03, HBA 2, HBD 0, PSA 21.47, QED 0.57
Compound (SMILES): CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCOC)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C
InChIKey: QOVRCADMJVGGNQ-MXSNXVCKSA-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 581.76, ALogP 2.84, HBA 5, HBD 2, PSA 115.05, QED 0.37
Compound (SMILES): S=C(Nc1ccc(Nc2ccccc2)cc1)Nc1cccnc1
InChIKey: ZSMULCLJJSQFCD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response of Retigabine-insensitive compounds that potentiate KCNQ2 potassium channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287]
Measurement: EC50  11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 320.42, ALogP 4.63, HBA 3, HBD 3, PSA 48.98, QED 0.61
Compound (SMILES): O=C(Cn1cnc2c(NCc3ccccc3)ncnc21)NCC1CCCO1
InChIKey: HIIGUPVKYFUCDE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.43, ALogP 1.73, HBA 7, HBD 2, PSA 93.96, QED 0.66
Compound (SMILES): Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: HKBJSDNECZUKSR-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 257.72, ALogP 3.32, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): C=C(NNc1c(F)c(F)nc(F)c1F)c1ccc(OC)cc1
InChIKey: YPVYSEWQJYCDNL-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs 2. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 313.25, ALogP 3.23, HBA 4, HBD 2, PSA 46.18, QED 0.51
Compound (SMILES): Cc1ccc2cc(COC(=O)c3ccncc3)c(O)nc2c1
InChIKey: PHYIKCGPARNHGG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.31, ALogP 3, HBA 5, HBD 1, PSA 72.31, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(N)n(-c3ccc(F)cc3)n2)cc1
InChIKey: XUYXSEVDAHKAQM-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 267.31, ALogP 3.57, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)c3cccc(N)c3C2=O)c(C)n1Cc1cccs1
InChIKey: XSISDKUQXTVTJJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.47, ALogP 3.28, HBA 6, HBD 1, PSA 85.4, QED 0.41
Compound (SMILES): COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCc1ccccc1
InChIKey: KZUHMPKTRIJVOO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 486.48, ALogP 4.95, HBA 8, HBD 1, PSA 115.24, QED 0.35
Compound (SMILES): CC1(CCc2ccccc2)NC(=O)N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1=O
InChIKey: FLPJAYMIJWFKNW-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 411.41, ALogP 2.9, HBA 6, HBD 1, PSA 111.01, QED 0.44
Compound (SMILES): CC(C)C(C(=O)NCC1CCCO1)N(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1
InChIKey: OYBWUKVSCXBGPO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 487.62, ALogP 2.31, HBA 5, HBD 2, PSA 104.81, QED 0.51
Compound (SMILES): C[S+](CCC(N)C(=O)O)[C@@H](O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O
InChIKey: SJMGJGKKCDEXHB-PGWQATMDSA-O
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 399.45, ALogP -1.57, HBA 10, HBD 5, PSA 182.63, QED 0.34
Compound (SMILES): O=S(=O)(c1ccccc1Br)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: JANWKJGVGTVPBU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 515.46, ALogP 4.63, HBA 6, HBD 0, PSA 66.4, QED 0.4
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4cccc(Cl)c4)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: FTKWPBYVBHCMPQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 15410.6 nM (pChEMBL 4.809999942779541)
Descriptors: MW 465.94, ALogP 6.45, HBA 5, HBD 1, PSA 60.13, QED 0.33
Compound (SMILES): CCOC(=O)C1=CN(CC)S(=O)(=O)NC1c1ccc(C(F)(F)F)cc1
InChIKey: MLNYTMJOORMWDW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.37, ALogP 2.36, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: DAJAKAATCOUQDX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified Non-mutant Glucocerebrosidase. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.54, ALogP 4.09, HBA 7, HBD 0, PSA 67.79, QED 0.46
Compound (SMILES): O=C1CCCC2=C1C1(CCCOC1)N=C(Nc1nc3ccccc3o1)N2
InChIKey: NQQHVIMEDIPXDG-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: qHTS Assay: Assay details and protocol: The primary assay monitored ATP depletion using Promega's KinaseGlo technology, where ATP levels are measured through luminescence generated from firefly luciferase, a bioluminescent ATP-dependent enzymes. ATP was held at 35 μM, near its reported KM value, and the KM for galactose was determined under the 1536-well assay conditions to be 50-100M (FIG. 1A). As well, the IC50 for a commercially available CD45 inhibitor (N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)pivalamide) was confirmed (previously found to inhibit GALK (FIG. 1B)). This was used as the positive control for the assay. The assay used 5 nM GALK and a 1 hr incubation time, which gave sufficient signal:background and stability for the HTS.
Measurement: IC50 = 33463.9 nM (pChEMBL 4.46999979019165)
Descriptors: MW 352.39, ALogP 2.76, HBA 7, HBD 2, PSA 88.75, QED 0.82
Compound (SMILES): Cc1ccc(N2C(=O)CSC23C(=O)N(CC(=O)Nc2ccccc2F)c2ccccc23)cc1C
InChIKey: BZQOUBOBDAHTPA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 475.55, ALogP 4.36, HBA 4, HBD 1, PSA 69.72, QED 0.61
Compound (SMILES): Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1
InChIKey: UQOOPIMXBSPVJI-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 426.67, ALogP 6.38, HBA 2, HBD 0, PSA 18.46, QED 0.31
Compound (SMILES): COc1ccc(C2c3c(nc(C)[nH]c3=O)Oc3ccc4ccccc4c32)cc1OC
InChIKey: TYQMUIWDZGIYJA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 244242.1 nM (pChEMBL 3.609999895095825)
Descriptors: MW 400.43, ALogP 4.53, HBA 5, HBD 1, PSA 73.44, QED 0.48
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccccc1NCCc1ccccc1
InChIKey: PRBFCVXKACQMGA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.49, ALogP 3.82, HBA 3, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): CC(OC(=O)C1CCCCC1)C(=O)Nc1cccc(Cl)c1
InChIKey: USTMUFJIZKQLPD-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 309.79, ALogP 3.79, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCOC(=O)C1=C(N)c2ccccc2CC1C(C)C
InChIKey: ZGGNIJBQHUGZMV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 259.35, ALogP 2.75, HBA 3, HBD 1, PSA 52.32, QED 0.85
Compound (SMILES): CCOc1ccc(CCNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
InChIKey: MKZKVMZOHWDPMT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 459.55, ALogP 3.52, HBA 7, HBD 1, PSA 91.04, QED 0.44
Compound (SMILES): Cc1nn(C)cc1C(=O)N(C)C12CC3CC(CC(C3)C1)C2
InChIKey: OKEBJVXDBOVROB-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 287.41, ALogP 2.77, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cc(O/N=C/c2ccccc2)cc([N+](=O)[O-])c1
InChIKey: YJHNHSBDVHXURL-NTEUORMPSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 287.23, ALogP 2.92, HBA 6, HBD 0, PSA 107.87, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1[N+](=O)[O-]
InChIKey: BHGKUERJFONDQF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1479, 1573, 1571, 1469, 1572, 1570 ]
Measurement: Potency = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 404.4, ALogP 1.74, HBA 7, HBD 0, PSA 123.89, QED 0.42
Compound (SMILES): S=C(NCCCc1cnc[nH]1)NCCCN(CCc1ccccc1)c1ccc(Br)cn1
InChIKey: CNQQONWDWOXWLR-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 2253.8 nM (pChEMBL 5.650000095367432)
Descriptors: MW 501.5, ALogP 4.1, HBA 4, HBD 3, PSA 68.87, QED 0.26
Compound (SMILES): OC[C@@H]1[C@@H](c2ccc(F)cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1
InChIKey: XGFHEISWUSNRKE-NHCUHLMSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.85, ALogP 4.85, HBA 3, HBD 1, PSA 35.83, QED 0.7
Compound (SMILES): Cc1ccc(Nc2nc(NCc3ccco3)nc3nccnc23)c(C)c1
InChIKey: SXGXSWUQHQZBIG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.39, ALogP 3.99, HBA 7, HBD 2, PSA 88.76, QED 0.56
Compound (SMILES): O=C(COc1cccnc1[N+](=O)[O-])c1c[nH]c2ccccc12
InChIKey: RTVSSBRBWWYERH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.27, ALogP 2.73, HBA 5, HBD 1, PSA 98.12, QED 0.44
Compound (SMILES): O=c1cc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)nc2sccn12
InChIKey: QRRNHJDJOZPBIV-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 422.56, ALogP 2.62, HBA 8, HBD 0, PSA 84.64, QED 0.59
Compound (SMILES): SC1=NCCN=C(S)NCCOCCOCCOCCN1
InChIKey: NILMNZIFWCIRIE-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 336.48, ALogP -0.2, HBA 7, HBD 4, PSA 76.47, QED 0.46
Compound (SMILES): CCOC(=O)C(CC(=O)O)NCc1ccco1
InChIKey: KEHDWICLQYAZRF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 241.24, ALogP 0.78, HBA 5, HBD 2, PSA 88.77, QED 0.69
Compound (SMILES): CCCCNC(=O)c1onc(CSc2ccccc2C)c1C(=O)O
InChIKey: NJOIVOYSZFXZIB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.42, ALogP 3.5, HBA 5, HBD 2, PSA 92.43, QED 0.56
Compound (SMILES): CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)C1CCc1ccccc1
InChIKey: YTMBONVRCPIKAO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.54, ALogP 3.66, HBA 4, HBD 0, PSA 66.92, QED 0.58
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4ccc5c(c4)OCO5)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: JCTNHVWDRDXRGU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 551.7 nM (pChEMBL 6.260000228881836)
Descriptors: MW 475.5, ALogP 5.53, HBA 7, HBD 1, PSA 78.59, QED 0.36
Compound (SMILES): CCOC(=O)c1c(CN2CCN(C)CC2)oc2ccc(OC)cc12.Cl
InChIKey: GKIGSGHVFOCYSZ-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 332.4, ALogP 2.37, HBA 6, HBD 0, PSA 55.15, QED 0.78
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)NC(=O)Nc3ccc(C)cc3C)n2N)cc1
InChIKey: WDFNHZBZZHFSSB-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 410.5, ALogP 3.02, HBA 7, HBD 3, PSA 114.93, QED 0.44
Compound (SMILES): CC(C)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1
InChIKey: LXIZRZRTWSDLKK-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 943.62, ALogP 10.14, HBA 2, HBD 0, PSA 18.46, QED 0.22
Compound (SMILES): COc1ccc(OCC(O)Cn2c(Nc3cccc(C)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: LVUWOYOPMGLSJX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.51, ALogP 1.93, HBA 10, HBD 2, PSA 112.54, QED 0.41
Compound (SMILES): COc1ccc(CSC2=NCCN2)cc1Br
InChIKey: AJOVEOLUBHGHLE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.21, ALogP 2.65, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): COCCN(C(S)=Nc1c(C)cc(C)cc1C)C(C)c1cccnc1
InChIKey: HOUCBLREQJLWJI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.52, ALogP 4.63, HBA 3, HBD 1, PSA 37.72, QED 0.47
Compound (SMILES): Cc1sc(NC(=O)/C=C/c2ccco2)c(C(=O)OC(C)C)c1C
InChIKey: NXIPUDKWAFEDDR-BQYQJAHWSA-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 333.41, ALogP 4.18, HBA 5, HBD 1, PSA 68.54, QED 0.66
Compound (SMILES): C[C@@H](N)C(=O)Nc1cccc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1
InChIKey: DIMWJXUQWLWBOJ-LLVKDONJSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: PUBCHEM_BIOASSAY: Platelet Aggregation Secondary Assay for Inhibitors of Platelet Integrin alphallb-beta3. (Class of assay: confirmatory) 
Measurement: Potency = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 399.48, ALogP 0.51, HBA 9, HBD 3, PSA 117.65, QED 0.59
Compound (SMILES): CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCN1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: HMTNVFVTDBTWKD-OFEHQGGGSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 674.8, ALogP 2.22, HBA 8, HBD 2, PSA 140.66, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2Cc3ccccc3C2)cc1[N+](=O)[O-]
InChIKey: SACGZXXFSFEUEG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Gene Reporter Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2 in a Thyroid Receptor Assay. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.4, ALogP 1.7, HBA 7, HBD 0, PSA 123.89, QED 0.42
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2ncnc(N3CCC(C)CC3)c12
InChIKey: HWJXUUMJOXMQQT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of Selective Antagonists of ERK1/2 Activity in GPR35-Overexpressing U2OS Cells. (Class of assay: confirmatory) [Related pubchem assays: 2079, 2058 ]
Measurement: IC50 = 20560 nM (pChEMBL 4.690000057220459)
Descriptors: MW 424.53, ALogP 4.26, HBA 7, HBD 1, PSA 76.58, QED 0.68
Compound (SMILES): C=C(C)COc1ccc(-c2[nH]nc(C)c2-c2ccc(OC)cc2)c(O)c1
InChIKey: FHWZHNLEUUCFPV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.42, ALogP 4.72, HBA 4, HBD 2, PSA 67.37, QED 0.63
Compound (SMILES): Cc1ccccc1Oc1ccccc1N
InChIKey: JYJPXACGURQSCB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 199.25, ALogP 3.37, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): O=S(=O)(NCCOc1cccc2cccnc12)c1ccc(F)cc1
InChIKey: TZTKRJYVFJUQHC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 346.38, ALogP 2.73, HBA 4, HBD 1, PSA 68.29, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)NC2(C(F)(F)F)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIKey: JAWRYUBEIYOGCW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.77, ALogP 3.39, HBA 3, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): COc1cc2ccccc2cc1C(=O)OCC(=O)N1CCOCC1
InChIKey: VCVIEHAEWKJANZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.35, ALogP 1.86, HBA 5, HBD 0, PSA 65.07, QED 0.8
Compound (SMILES): CN(CCCCCCCCCCN(C)C(=O)Oc1ccccc1[N+](C)(C)C)C(=O)Oc1ccccc1[N+](C)(C)C
InChIKey: VXUVVFFRFRITPE-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 556.79, ALogP 6.76, HBA 4, HBD 0, PSA 59.08, QED 0.18
Compound (SMILES): Fc1nc(F)c(F)c(N/N=C/c2ccc(Br)cc2)c1F
InChIKey: NUYOMWQOWUQOCB-BLLMUTORSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs 2. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 348.1, ALogP 3.85, HBA 3, HBD 1, PSA 37.28, QED 0.4
Compound (SMILES): C[C@H](N)C(=O)Nc1cccc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1
InChIKey: DIMWJXUQWLWBOJ-NSHDSACASA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: PUBCHEM_BIOASSAY: Platelet Aggregation Secondary Assay for Inhibitors of Platelet Integrin alphallb-beta3. (Class of assay: confirmatory) 
Measurement: Potency = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 399.48, ALogP 0.51, HBA 9, HBD 3, PSA 117.65, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(-c2cccc(-c3cc(=O)oc4cc(OC)cc(OC)c34)c2)cc1
InChIKey: UEYHPIJGJQUMIW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.46, ALogP 5.32, HBA 6, HBD 0, PSA 74.97, QED 0.3
Compound (SMILES): CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)O
InChIKey: FZAKTGJDHKFYOP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 326.35, ALogP 2.53, HBA 3, HBD 3, PSA 95.5, QED 0.76
Compound (SMILES): CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCc1ccco1
InChIKey: KWJHIQUBXFVOFF-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 346.41, ALogP 3.28, HBA 5, HBD 1, PSA 85.34, QED 0.74
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4ccccc4SC)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: HJZVJEUJFDCSQV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 7723.6 nM (pChEMBL 5.110000133514404)
Descriptors: MW 477.59, ALogP 6.52, HBA 6, HBD 1, PSA 60.13, QED 0.29
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N3CCN(c4nc(-c5cccs5)nc5ccccc45)CC3)ccc2O1
InChIKey: ITHMTLKTZYUFFD-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 1129.6 nM (pChEMBL 5.949999809265137)
Descriptors: MW 520.68, ALogP 4.97, HBA 7, HBD 0, PSA 75.63, QED 0.38
Compound (SMILES): NC(=O)c1ccc(-c2cccc(-c3nn4c(=O)cc(N5CCNCC5)nc4s3)c2)cc1
InChIKey: DYZQNASNPKSUJJ-UHFFFAOYSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: PUBCHEM_BIOASSAY: Platelet Aggregation Secondary Assay for Inhibitors of Platelet Integrin alphallb-beta3. (Class of assay: confirmatory) 
Measurement: Potency = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.51, ALogP 1.99, HBA 8, HBD 2, PSA 105.62, QED 0.51
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(C(=O)N3CC(C)Oc4ccc(C)cc43)CC2)cc1
InChIKey: JJFAYMRJHIYWLJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.54, ALogP 3.74, HBA 4, HBD 1, PSA 71.11, QED 0.79
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2)cc1
InChIKey: DMLABFJHNFSKGM-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 392.46, ALogP 2.86, HBA 7, HBD 3, PSA 117.2, QED 0.53
Compound (SMILES): O=C(CCl)N1c2ccccc2CCc2ccccc21
InChIKey: TXCPQCCKJNJBJU-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 271.75, ALogP 3.69, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCCCn1c(-c2ccco2)nc2ccccc2c1=O
InChIKey: ISQAJQYGABKBER-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.32, ALogP 3.46, HBA 4, HBD 0, PSA 48.03, QED 0.73
Compound (SMILES): CCOC(=O)Cn1ccc(-c2ccccc2)c(C#N)c1=O
InChIKey: JDVYWCSGLAGDAH-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 282.3, ALogP 1.95, HBA 5, HBD 0, PSA 72.09, QED 0.8