lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C
InChIKey: YXZVCZUDUJEPPK-DKGQLVFISA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 390.61, ALogP 5.6, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCCN2CCOCC2)c1
InChIKey: TZGIKTNJVQASEU-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 452.58, ALogP 0.02, HBA 6, HBD 2, PSA 108.05, QED 0.57
Compound (SMILES): Cc1ccc(C)c(-c2nc(Cn3c(=O)cc(-c4ccccc4)c4c(C)nn(C)c43)c(C)o2)c1
InChIKey: CQVYULUSLXTSAG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.53, ALogP 5.34, HBA 6, HBD 0, PSA 65.85, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3ccccc3n2)c(OC)c1
InChIKey: RTPHQMZKTVJSGJ-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 446.46, ALogP 3.93, HBA 7, HBD 2, PSA 103.19, QED 0.45
Compound (SMILES): CC(C)NC(=O)N1CC[C@@]2(CCCN(C(=O)c3ccncc3)C2)C1
InChIKey: XQOYTWDIGWHFAC-GOSISDBHSA-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 330.43, ALogP 2.13, HBA 3, HBD 1, PSA 65.54, QED 0.9
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: AOXPMTGGPZZIKU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 341.32, ALogP 2.87, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): CCc1ccc(NC(=O)N2CC(C)Oc3ccc(C)cc32)cc1
InChIKey: NNEPMSDKABRSAK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.4, ALogP 4.38, HBA 2, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1F
InChIKey: IUHMUJGXSVKOHM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 479.36, ALogP 5.53, HBA 3, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccccc3N3CCCC3)C2=O)cc1
InChIKey: FICFAVYVRUXMEH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 406.49, ALogP 3, HBA 4, HBD 2, PSA 81.75, QED 0.75
Compound (SMILES): COc1cccc(CNC(=O)c2nn(-c3ccccc3Cl)nc2CO)c1
InChIKey: KRQBMTRQVPHGAZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.81, ALogP 2.35, HBA 6, HBD 2, PSA 89.27, QED 0.69
Compound (SMILES): COC(=O)c1cc2oc3ccccc3c2n1Cc1cc(C)ccc1C
InChIKey: DCBIOJVEERCFIW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.39, ALogP 4.84, HBA 4, HBD 0, PSA 44.37, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2cnc3sc(N4CCOCC4)nn3c2=O)cc1N(C)C
InChIKey: GINXJWRTIKCFRE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.49, ALogP 1.61, HBA 9, HBD 1, PSA 92.07, QED 0.69
Compound (SMILES): CCC(C)(C)C1CCc2n[nH]c(C(=O)NCCN3CCOCC3)c2C1
InChIKey: IWROADFZVPLNBU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 20943 nM (pChEMBL 4.679999828338623)
Descriptors: MW 348.49, ALogP 2.01, HBA 4, HBD 2, PSA 70.25, QED 0.83
Compound (SMILES): COc1ccc(OCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
InChIKey: FZZWTGRGGPGPLE-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 392.44, ALogP 3.17, HBA 9, HBD 0, PSA 79.36, QED 0.44
Compound (SMILES): NC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)COc1cccc2ccccc12
InChIKey: VRLSGEDZDKHACO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.37, ALogP 3.18, HBA 6, HBD 1, PSA 117.05, QED 0.22
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIKey: RXWHRXMUQBNLKF-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  10200 nM (pChEMBL 4.991000175476074)
Descriptors: MW 388.34, ALogP 1.89, HBA 7, HBD 3, PSA 162.89, QED 0.37
Compound (SMILES): O=C(CC1CC2CCC1C2)Nc1nc(-c2ccccn2)cs1
InChIKey: VSWGQYYTVBZMHR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.43, ALogP 3.97, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): Cc1cc(C)cc(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CSC23)c1
InChIKey: YOGXJTZNMIFKFH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 476.61, ALogP 2.61, HBA 8, HBD 2, PSA 112.49, QED 0.48
Compound (SMILES): COc1cc(/C=C/c2cc[n+](C)cc2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1.[I-]
InChIKey: WRDJCOLSUBSRGG-BJILWQEISA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 444.34, ALogP 5.01, HBA 3, HBD 1, PSA 51.44, QED 0.52
Compound (SMILES): Cc1ccc2cc(CN(Cc3ccco3)S(=O)(=O)c3c(C)ccc4nsnc34)c(O)nc2c1
InChIKey: QCPZKYBYUKAEIY-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 480.57, ALogP 4.55, HBA 8, HBD 1, PSA 109.42, QED 0.38
Compound (SMILES): Nc1cc(C(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: DNIHCFWMWZCKCQ-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 282.26, ALogP 1.32, HBA 5, HBD 3, PSA 123.48, QED 0.58
Compound (SMILES): COc1ccc(Cn2nnnc2CN(Cc2cc3cc(C)ccc3nc2O)C2CCCC2)cc1
InChIKey: YVPHSJUQTKQEGB-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 458.57, ALogP 4.24, HBA 8, HBD 1, PSA 89.19, QED 0.42
Compound (SMILES): N#CC(C#N)=C1C=C2C=C(N3CCCCC3)CCC2CC1
InChIKey: MJCXXEWEFRJYID-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput counterscreen to identify inhibitors of TEM-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 279.39, ALogP 3.83, HBA 3, HBD 0, PSA 50.82, QED 0.69
Compound (SMILES): NC(=O)c1cc(Br)cc2c3c([nH]c12)CCCC3
InChIKey: LXGDQFHGGMIMND-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 293.16, ALogP 2.91, HBA 1, HBD 2, PSA 58.88, QED 0.83
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIKey: SFXWYBRACHQPMR-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 444.51, ALogP 5.78, HBA 7, HBD 1, PSA 69.68, QED 0.38
Compound (SMILES): Cc1ccc2[nH]c3c(NCc4ccco4)ncnc3c2c1
InChIKey: FLHBVPJRICZNQL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 278.31, ALogP 3.62, HBA 4, HBD 2, PSA 66.74, QED 0.6
Compound (SMILES): CN(C)CCCNC(=O)/C(=C\c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1
InChIKey: CELHVNGSELGNMX-OQKWZONESA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 16299 nM (pChEMBL 4.789999961853027)
Descriptors: MW 496.41, ALogP 4.55, HBA 4, HBD 2, PSA 74.58, QED 0.34
Compound (SMILES): Clc1ccc(-c2nnc3sc(-c4ccc(Br)o4)nn23)cc1
InChIKey: PHKYMQGLMUFKFZ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 381.64, ALogP 4.53, HBA 6, HBD 0, PSA 56.22, QED 0.51
Compound (SMILES): Cc1cccc(-n2c(SCc3cc(=O)n4ccsc4n3)nc3ccccc32)c1
InChIKey: VMCWRPDYMGLLED-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 404.52, ALogP 4.7, HBA 7, HBD 0, PSA 52.19, QED 0.41
Compound (SMILES): CCN(CC(=O)NC(=O)NCc1ccco1)Cc1nc(O)c2ccccc2n1
InChIKey: PBRAPCZTTWDVLX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 383.41, ALogP 1.78, HBA 7, HBD 3, PSA 120.59, QED 0.57
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2=C(C)N=C(S)NC2c2ccc(C)cc2)sc(C)c1C
InChIKey: WQRBYUSLYCIEOI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 443.59, ALogP 4.69, HBA 6, HBD 3, PSA 79.79, QED 0.46
Compound (SMILES): CC1CCCN(C(=O)COC(=O)c2[nH]nc3ccccc23)C1
InChIKey: NHYHSGRRDLTSJM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 1.98, HBA 4, HBD 1, PSA 75.29, QED 0.88
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OC(=O)c3ccccc3)cc2oc1=O
InChIKey: JNCCQXURTMSOCE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.34, ALogP 3.04, HBA 6, HBD 0, PSA 82.81, QED 0.41
Compound (SMILES): CCN(CC)c1ccc2cc(C=O)c(=O)oc2c1
InChIKey: HWQSZPUCHJKWLS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput counterscreen to identify inhibitors of TEM-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 26747 nM (pChEMBL 4.570000171661377)
Descriptors: MW 245.28, ALogP 2.45, HBA 4, HBD 0, PSA 50.52, QED 0.61
Compound (SMILES): CCCN(CCC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=C(C#N)C#N
InChIKey: ZZRNLZBYRRZEFP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.44, ALogP 4.59, HBA 7, HBD 0, PSA 154.17, QED 0.29
Compound (SMILES): O=C(CSc1c2c(nc3cc(Cl)ccc13)CCCC2)NCc1ccco1
InChIKey: QWZIJQUILPFNDM-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 27880 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.9, ALogP 4.77, HBA 4, HBD 1, PSA 55.13, QED 0.64
Compound (SMILES): COc1ccc(-c2[nH]ncc2N=Nc2ccccc2)cc1
InChIKey: YLDDBXFNJPDEFG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.32, ALogP 4.5, HBA 4, HBD 1, PSA 62.63, QED 0.71
Compound (SMILES): O=C1N=C(NS(=O)(=O)Cc2ccccc2)S/C1=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: RYFDVUANILCDLL-OQLLNIDSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 419.44, ALogP 2.39, HBA 7, HBD 2, PSA 138.97, QED 0.43
Compound (SMILES): CCOC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1ccccn1
InChIKey: HCUFUIAOECNGFY-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 364.43, ALogP 4.03, HBA 7, HBD 0, PSA 69.9, QED 0.51
Compound (SMILES): COc1ccc(N(Cc2cc(O)nc3ccccc23)C(=O)CCl)cc1
InChIKey: JMPGVMFOWRZZQZ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 356.81, ALogP 3.72, HBA 4, HBD 1, PSA 62.66, QED 0.71
Compound (SMILES): CCCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c(F)c1
InChIKey: SNEUCIJXPGWCJU-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 433.32, ALogP 4.53, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): O=C(c1ccc(CNS(=O)(=O)c2ccccc2)cc1)N1CCC2(CC1)OCCO2
InChIKey: UAQOFIAOYOKEHQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.5, ALogP 2.14, HBA 5, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): NC(=O)c1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12.O
InChIKey: QTYUIEDCERYPNJ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 309.28, ALogP -2.28, HBA 9, HBD 5, PSA 169.74, QED 0.42
Compound (SMILES): CCn1c(CCC(=O)Nc2nc3c(s2)CCCC3)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: VSSQKWYAEYPUJF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 461.61, ALogP 3.21, HBA 7, HBD 1, PSA 97.19, QED 0.58
Compound (SMILES): O=C(O)CCc1ccc(-c2cccs2)n1Cc1ccco1
InChIKey: UDMQNQFATPBFQS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 301.37, ALogP 3.88, HBA 4, HBD 1, PSA 55.37, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)cc1S(=O)(=O)Nc1ccc(Br)cc1
InChIKey: ZYNZNTKCEYNUNF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 548.44, ALogP 4.56, HBA 6, HBD 3, PSA 113.6, QED 0.42
Compound (SMILES): COc1ccc2nc(Nc3ccc4c(c3)OCO4)sc2c1
InChIKey: DULCAPQAGNFPDI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 300.34, ALogP 3.78, HBA 6, HBD 1, PSA 52.61, QED 0.8
Compound (SMILES): O=C1Nc2ccc3sc4ccccc4c3c2C1=O
InChIKey: QBQBUTPHASZOAU-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4348 nM (pChEMBL 5.360000133514404)
Descriptors: MW 253.28, ALogP 3.19, HBA 3, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): O=c1[nH]c(NCCO)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIKey: SDQBFQCDLUKPHJ-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 325.41, ALogP 2.6, HBA 4, HBD 3, PSA 78.01, QED 0.81
Compound (SMILES): CC(=O)C(=NNc1ccc(Cl)cc1)Nc1ccccc1Cl
InChIKey: HQMNIMAIGXCQPI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.2, ALogP 4.42, HBA 3, HBD 2, PSA 53.49, QED 0.5
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: RBWBPJCJKURJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 483.55, ALogP 5.23, HBA 5, HBD 2, PSA 101.3, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccccc1NCc1c(O)ccc2ccccc12
InChIKey: VDOURRBYORUCJS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.31, ALogP 4.07, HBA 4, HBD 2, PSA 75.4, QED 0.56
Compound (SMILES): Sc1nnc(-c2ccco2)n1-c1cccc2ccccc12
InChIKey: WVNOAQWHYJSWPK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 293.35, ALogP 3.97, HBA 5, HBD 1, PSA 43.85, QED 0.57
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Cl)cc2)o1
InChIKey: FIXOHABRIXQDMY-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 250.68, ALogP 3.62, HBA 2, HBD 1, PSA 50.44, QED 0.9
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(C)c(CCC(=O)NCc3ccco3)c(C)nc21
InChIKey: IXTLASJDWBHVIU-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 377.45, ALogP 3.35, HBA 6, HBD 1, PSA 85.32, QED 0.58
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC
InChIKey: NTCQSXAUZFGYTL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 1.5, HBA 7, HBD 1, PSA 81.93, QED 0.85
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)nc2ccccc2c1=O
InChIKey: DTCFGNYQNOQIIW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.53, ALogP 4, HBA 8, HBD 2, PSA 115.46, QED 0.29
Compound (SMILES): N#Cc1c(N)nc2c3c(sc(=N)c2c1N)NC(=O)CC3c1c(F)cccc1Cl
InChIKey: XNEBDRZGAHDDLV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.85, ALogP 3.08, HBA 7, HBD 4, PSA 141.67, QED 0.48
Compound (SMILES): Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2
InChIKey: JLNJGNIASBGNGD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 460.49, ALogP 1.95, HBA 9, HBD 2, PSA 116.76, QED 0.46
Compound (SMILES): Brc1ccc(OCc2cn3ccccc3n2)cc1
InChIKey: CTVPPZKNPKHWRR-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 303.16, ALogP 3.68, HBA 3, HBD 0, PSA 26.53, QED 0.74
Compound (SMILES): CC(C)COc1ccc(C(=O)CCN2CCCCC2)cc1.Cl
InChIKey: VMAUDRNSDVRVPM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 289.42, ALogP 3.78, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1cccc(/C=C(\C#N)C(=O)NCCOC)c1
InChIKey: MALDNJQLXTVBES-JYFOCSDGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.42, ALogP 1.03, HBA 6, HBD 2, PSA 124.24, QED 0.35
Compound (SMILES): CCOC(=O)c1cc2oc(C)cc2n1CC(=O)OC1CCCCC1
InChIKey: GYHMYUCAYCSVOY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.38, ALogP 3.6, HBA 6, HBD 0, PSA 70.67, QED 0.78
Compound (SMILES): Cc1cc(OC(=O)c2ccco2)c2c3c(c(=O)oc2c1)CCCC3
InChIKey: ZEFHIQFKEGAJAV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.33, ALogP 3.79, HBA 5, HBD 0, PSA 69.65, QED 0.41
Compound (SMILES): CN(C)C=C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O
InChIKey: AIRYYAGSJFNMQB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 347.46, ALogP 2.89, HBA 4, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): c1ccc(OCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
InChIKey: QJNYENHUMXSMRP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.42, ALogP 3.16, HBA 8, HBD 0, PSA 70.13, QED 0.48
Compound (SMILES): CN(C)CC(C(=O)c1ccccc1)c1ccccc1.Cl
InChIKey: BLOKTSBTOMCITO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.35, ALogP 3.21, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): COc1cc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)cc(OC)c1
InChIKey: STWAVLNHEPMFIF-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 448.55, ALogP 4.55, HBA 7, HBD 1, PSA 70.31, QED 0.41
Compound (SMILES): O=c1c(-c2nc3ccccc3s2)cccn1Cc1ccccc1
InChIKey: VJNANIFGAGIJST-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 318.4, ALogP 4.17, HBA 4, HBD 0, PSA 34.89, QED 0.57
Compound (SMILES): COc1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Cl)cc2)N2CCCC32)cc1
InChIKey: USJLSKUJLJCMPX-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  4360 nM (pChEMBL 5.361000061035156)
Descriptors: MW 424.88, ALogP 3.18, HBA 5, HBD 0, PSA 66.92, QED 0.56
Compound (SMILES): Cc1cccc(C(=O)n2c(=S)nc3cc(C)ccn32)c1
InChIKey: RFWGFMJUJYHATD-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 283.36, ALogP 3.17, HBA 5, HBD 0, PSA 39.3, QED 0.64
Compound (SMILES): Oc1c2c(nc3c(-c4cccc5ccccc45)cnn13)CCC2
InChIKey: GLRQOPBFYAUCRB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.35, ALogP 3.74, HBA 4, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): COc1ccc(N2CCC(CN=C(S)Nc3c(C)cccc3C)C2)cc1
InChIKey: ANXQJSVQYXQAAT-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50  45780 nM (pChEMBL 4.339000225067139)
Descriptors: MW 369.53, ALogP 4.54, HBA 3, HBD 2, PSA 36.86, QED 0.46
Compound (SMILES): COc1ccc2[nH]c(SCc3nc(N)nc(Nc4ccccc4)n3)nc2c1
InChIKey: CZQOXQOWXLVXEQ-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 379.45, ALogP 3.37, HBA 8, HBD 3, PSA 114.63, QED 0.44
Compound (SMILES): N#CC1=C(N)OC2=C(CCC/C2=C/c2ccoc2)C1c1ccoc1
InChIKey: VIOWGXQWUQYGJD-JYRVWZFOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.35, ALogP 4.2, HBA 5, HBD 1, PSA 85.32, QED 0.9
Compound (SMILES): Cc1ccc(-c2cc3nc(C)cc(NCc4ccco4)n3n2)cc1
InChIKey: DHPBVXOANNXLQV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.38, ALogP 4.22, HBA 5, HBD 1, PSA 55.36, QED 0.61
Compound (SMILES): Cc1cc(C(=O)NC2=NCCS2)cs1
InChIKey: MESYCVOFSOUXRI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 226.33, ALogP 1.89, HBA 4, HBD 1, PSA 41.46, QED 0.79
Compound (SMILES): O=C1c2sc3nc4ccccc4n3c2C(=O)N1c1ccccc1Cl
InChIKey: OJHHZRVIYJWGFE-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 353.79, ALogP 4, HBA 5, HBD 0, PSA 54.68, QED 0.49
Compound (SMILES): N#Cc1ccccc1-n1c(N)c(C(=O)N2CCCC2)sc1=S
InChIKey: GNRPTDMZUXDKMG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 330.44, ALogP 2.96, HBA 6, HBD 1, PSA 75.05, QED 0.86
Compound (SMILES): COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIKey: SRMHGVYGCJOUJG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.83, ALogP 2.77, HBA 6, HBD 2, PSA 113.81, QED 0.51
Compound (SMILES): C=C(C)COc1ccc(-c2n[nH]cc2Oc2cccc(OC)c2)c(O)c1
InChIKey: MDTSNORWHQLSLB-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 352.39, ALogP 4.54, HBA 5, HBD 2, PSA 76.6, QED 0.61
Compound (SMILES): CCOc1ccc(NC(=O)C(c2ccccn2)N(C(=O)CCl)c2ccc(F)cc2)cc1
InChIKey: BPYQLEMEXSARLO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 441.89, ALogP 4.57, HBA 4, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=Nc3ccccc3S2)cc1
InChIKey: LZQTZOLKGRQQQG-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.5, ALogP 6.11, HBA 4, HBD 0, PSA 21.59, QED 0.57
Compound (SMILES): CCOC(=O)C1=C(Cc2ccc(F)cc2)C(=O)c2ccccc2C1=O
InChIKey: LFEASAQKZPZJMF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.33, ALogP 3.31, HBA 4, HBD 0, PSA 60.44, QED 0.63
Compound (SMILES): [O-][n+]1onc2c3cc(-c4ccccc4)[nH]c3ccc21
InChIKey: ROSMVKYGUGVMNU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.25, ALogP 2.61, HBA 3, HBD 1, PSA 68.76, QED 0.53
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)c2cccs2)n1
InChIKey: MUIMLQCLZPRCSU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.37, ALogP 2.58, HBA 4, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): COc1cc(/C=C/C(=O)OC2CC3CCC2(C)C3(C)C)ccc1O
InChIKey: PKAIECBWQZFYRP-SOFGYWHQSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 7317 nM (pChEMBL 5.139999866485596)
Descriptors: MW 330.42, ALogP 4.17, HBA 4, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(=S)NC(=O)c3cccs3)CC2)c([N+](=O)[O-])c1
InChIKey: VOIJXVLWEDAANJ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 406.49, ALogP 2.5, HBA 7, HBD 1, PSA 87.95, QED 0.47
Compound (SMILES): O=C(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2ncccn2)CC1
InChIKey: GCUFCCWUCULDPW-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.47, ALogP 3.9, HBA 8, HBD 0, PSA 101.39, QED 0.4
Compound (SMILES): Cc1cccc(Cn2cc(SCC(=O)Nc3nccs3)c3ccccc32)c1
InChIKey: QSUIGZUQZLWMMU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 393.54, ALogP 5.19, HBA 5, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCc4ccccc4)c(=N)n(CCCn4ccnc4)c3nc12
InChIKey: RDTGAUNECHODQB-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  37100 nM (pChEMBL 4.431000232696533)
Descriptors: MW 481.56, ALogP 2.7, HBA 8, HBD 2, PSA 110.07, QED 0.33
Compound (SMILES): O=C(Nc1nc2c(F)cccc2s1)C1=COCCO1
InChIKey: LBEUTIUURCOSIJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.28, ALogP 2.26, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): CCn1c(S)nnc1-c1ccc2[nH]c(C)c(C)c2c1
InChIKey: HBWXNEOHTNKABS-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2487 nM (pChEMBL 5.599999904632568)
Descriptors: MW 272.38, ALogP 3.35, HBA 4, HBD 2, PSA 46.5, QED 0.7
Compound (SMILES): COC(=O)C1=CC(C(=O)c2cccs2)=NN(c2ccc(OC)cc2)C1C(=O)OC
InChIKey: KVOGTRZFSGZPDW-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  34500 nM (pChEMBL 4.461999893188477)
Descriptors: MW 414.44, ALogP 2.46, HBA 9, HBD 0, PSA 94.5, QED 0.53