lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)c2ncn(CC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c2n(C)c1=O
InChIKey: IABMUKYFUPBYAS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.42, ALogP 0.93, HBA 9, HBD 1, PSA 103.39, QED 0.61
Compound (SMILES): CC(C)(C)C(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(=O)C(C)(C)C)c(=O)c3cc2c1=O
InChIKey: FFVNMUMIHFMYNW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.49, ALogP 1.09, HBA 10, HBD 0, PSA 130.74, QED 0.49
Compound (SMILES): COCCCNC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccc(C)cc3)cc2)c(=O)c2ccccc21
InChIKey: OVOPIIKMQPINRL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 528.61, ALogP 2.6, HBA 7, HBD 2, PSA 111.43, QED 0.29
Compound (SMILES): Cc1ccc2nc(-c3ccccc3F)c(Nc3ccc(Cl)cc3)n2c1
InChIKey: IBQXIWQTSPKKNX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.81, ALogP 5.85, HBA 3, HBD 1, PSA 29.33, QED 0.5
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCc2ccccc2C1
InChIKey: WDNZWJPWUWUXFK-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 439.56, ALogP 3.32, HBA 6, HBD 1, PSA 63.27, QED 0.68
Compound (SMILES): CCc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCC4CCCO4)c(=O)c3c2)cc1
InChIKey: KARWPORGGGNNIJ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.56, ALogP 2.82, HBA 5, HBD 2, PSA 108.57, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIKey: NWVSLTKZMUGMCM-JXMROGBWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.3, ALogP 4.67, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): COc1ccccc1CNC(=O)c1[nH]nc2ccccc12
InChIKey: GMMPUMVNJWOVBB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.31, ALogP 2.5, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): O=C(Cn1cc(SCc2cccc(Cl)c2)c2ccccc21)N1CCCCC1
InChIKey: ARGUKIHJQLULGB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 398.96, ALogP 5.6, HBA 3, HBD 0, PSA 25.24, QED 0.52
Compound (SMILES): CCCCN=C(S)N=Nc1c(O)[nH]c2ccccc12
InChIKey: OOKWEWQUOCIRHD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.37, ALogP 4.04, HBA 3, HBD 3, PSA 73.1, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)N(C)c2nnc(-c3ccncc3)s2)cc1
InChIKey: CQORWZAGZIEMAB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 310.38, ALogP 3.19, HBA 5, HBD 0, PSA 58.98, QED 0.75
Compound (SMILES): CC(C)(C)C(=O)NC(=S)Nc1ccccn1
InChIKey: PWSNAGHNKCDBMG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 237.33, ALogP 1.94, HBA 3, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): Cc1ccc2sc(-c3ccc(NC(=O)/C=C\C(=O)O)cc3)nc2c1
InChIKey: PEXIQNCFSAYDOH-HJWRWDBZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 338.39, ALogP 3.85, HBA 4, HBD 2, PSA 79.29, QED 0.71
Compound (SMILES): Cc1sc(Cc2nc(O)cs2)nc1-c1ccccc1
InChIKey: RJEADPAJVSGAAR-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.4, ALogP 3.87, HBA 5, HBD 1, PSA 46.01, QED 0.8
Compound (SMILES): CC(=O)c1ccc(OCc2cc(C(=O)NC(C)c3cnn(C)c3)no2)cc1
InChIKey: FYZNONZCRICVPO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.39, ALogP 2.68, HBA 7, HBD 1, PSA 99.25, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIKey: WXTQEVVFJWKQQN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.35, ALogP 2.97, HBA 5, HBD 0, PSA 72.68, QED 0.49
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCCCC2)cc1
InChIKey: FFXVNEGIEKMEFL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 using arachidonic acid as substrate by UV-vis spectrophotometric method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 278.38, ALogP 2.2, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): O=C(c1ccc(O)cc1)c1ccc(C(=O)c2ccc(O)cc2)cc1
InChIKey: ADUODNZKKNUWBZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.33, ALogP 3.56, HBA 4, HBD 2, PSA 74.6, QED 0.72
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccncc1)c1ccc2c(c1)OCO2
InChIKey: HSUSCEUDTZMNEH-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 437.45, ALogP 1.72, HBA 8, HBD 1, PSA 101.43, QED 0.68
Compound (SMILES): Cl.O=C(CC(Nc1ccc(F)cc1)c1ccccc1)c1ccccc1
InChIKey: ZMOVNLDLGGWFMT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.38, ALogP 5.25, HBA 2, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): NC(=NOC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccncc1
InChIKey: JBEZWUVZLJXVKU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.27, ALogP 1.23, HBA 7, HBD 1, PSA 129.94, QED 0.28
Compound (SMILES): O=C1OC(c2ccccc2)(c2ccccc2)N2CCN(C(=O)NCc3ccc(F)cc3)CC12
InChIKey: OFXXHUFGFRCOAG-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 = 1940.1 nM (pChEMBL 5.710000038146973)
Descriptors: MW 445.49, ALogP 3.48, HBA 4, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): COc1ccc2c(c1)CCc1c-2nc2ccccc2c1N1CCOCC1
InChIKey: LKBYWBCEXWIRLK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.43, ALogP 3.85, HBA 4, HBD 0, PSA 34.59, QED 0.71
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1ccc(F)cc1
InChIKey: PCPGFUCJDSXMAF-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 300.34, ALogP 2.86, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCSC2CCCCC2)ccc1C
InChIKey: FVMYAXSJHMYMIM-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 446.64, ALogP 4.9, HBA 4, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): CCCCn1c(SCC(=O)N2CC(C)CC(C)C2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: OVKIEHDELACWGH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.62, ALogP 3.08, HBA 6, HBD 1, PSA 98.29, QED 0.67
Compound (SMILES): Cc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc1C(=O)N(C)C
InChIKey: YZGCPFMWCIGAMN-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 368.8, ALogP 2.97, HBA 6, HBD 1, PSA 105.44, QED 0.66
Compound (SMILES): O=C1/C(=C/c2ccc(Br)cc2)Oc2cc(O)ccc21
InChIKey: CTOBLBRFEVYPRN-AUWJEWJLSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 317.14, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)cc1)c1cccc(F)c1
InChIKey: DDAHKBSDPXTOGV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.33, ALogP 3.68, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): O=C(Nc1ccccc1)N(O)c1ccc(Cl)cc1
InChIKey: VPKUSXKFSBUBSQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.7, ALogP 3.77, HBA 2, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): Cc1nc2cncnc2n(Cc2ccc(F)cc2)c1=O
InChIKey: NMEGBEUPHPHDNL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.27, ALogP 1.68, HBA 5, HBD 0, PSA 60.67, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: VRBFBZLCEMASTI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.57, ALogP 5.18, HBA 4, HBD 1, PSA 79.37, QED 0.41
Compound (SMILES): Cc1ccc(NCc2cccnc2)c(Br)c1
InChIKey: XMFBPLLJCLVALS-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 277.17, ALogP 3.76, HBA 2, HBD 1, PSA 24.92, QED 0.92
Compound (SMILES): Nc1ccccc1S[C@@H](C[N+](=O)[O-])c1ccc2c(c1)OCO2
InChIKey: GOZMYDAYGPERLQ-HNNXBMFYSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 318.35, ALogP 3.11, HBA 6, HBD 1, PSA 87.62, QED 0.39
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cn(C4CCCCC4)c(=O)c4c3c3ccccc3n4C)CC2)c1C
InChIKey: FRMBNJLCXKUHHW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 496.66, ALogP 5.58, HBA 5, HBD 0, PSA 50.48, QED 0.37
Compound (SMILES): COc1ccc(OC)c(-c2noc(N3CCN(c4ccc(Cl)cc4)CC3)n2)c1
InChIKey: GKXSGUFTWWYIAY-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 400.87, ALogP 3.73, HBA 7, HBD 0, PSA 63.86, QED 0.65
Compound (SMILES): COc1ccc(/C=C/C(=O)N/C(=C\c2ccco2)C(=O)NCCc2nc3ccccc3[nH]2)cc1
InChIKey: OZHUDQCCCMNDGG-VTPAEVJRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.5, ALogP 3.69, HBA 5, HBD 3, PSA 109.25, QED 0.33
Compound (SMILES): C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@@H]1CC[C@@H]2C(=O)Cn1cnc2c(S)ncnc21
InChIKey: UWSZBXUQILDRMN-JTIPVUJNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 464.64, ALogP 4.83, HBA 7, HBD 1, PSA 77.74, QED 0.52
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3n2Cc2ccc(OC)c(OC)c2)cc1
InChIKey: VTJCQKDJERZXFP-RVDMUPIBSA-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 400.48, ALogP 5.28, HBA 5, HBD 0, PSA 45.51, QED 0.42
Compound (SMILES): O=C(CSc1nc(=O)n(Cc2ccncc2)c2c1CCC2)Nc1cccc(F)c1
InChIKey: REEFJZLVARHJGP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 410.47, ALogP 3.05, HBA 6, HBD 1, PSA 76.88, QED 0.5
Compound (SMILES): O=C(O)/C=C\C(=O)NNC(=O)c1cc(-c2ccccc2)[nH]n1
InChIKey: JQCLOXWLBJDKMQ-SREVYHEPSA-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 300.27, ALogP 0.48, HBA 4, HBD 4, PSA 124.18, QED 0.48
Compound (SMILES): Nc1cc(O)nc(SCCNS(=O)(=O)c2ccccc2)n1
InChIKey: HLBWQNAIPQMSRX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 326.4, ALogP 0.83, HBA 7, HBD 3, PSA 118.2, QED 0.41
Compound (SMILES): COc1ccc(CN2CCN(c3cccc(C)c3C)CC2)cc1OC
InChIKey: BAHKIASSFRAQOP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 340.47, ALogP 3.64, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): Nc1nonc1-c1noc(CCCOc2ccc(Cl)cc2Cl)n1
InChIKey: ZHMJTUZMLMQAFE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 356.17, ALogP 3.02, HBA 8, HBD 1, PSA 113.09, QED 0.67
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIKey: CZUYDJDOHDASDE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.52, ALogP 4, HBA 4, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nnnn1-c1ccc(C(=O)OC)cc1
InChIKey: RRQMDAXDDWUEGG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.46, ALogP 2.58, HBA 9, HBD 1, PSA 108.23, QED 0.44
Compound (SMILES): O=C(O)c1ccc2cccc(O)c2n1
InChIKey: UHBIKXOBLZWFKM-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 = 2233.4 nM (pChEMBL 5.650000095367432)
Descriptors: MW 189.17, ALogP 1.64, HBA 3, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)CCc2nc3ccccc3s2)cc1
InChIKey: NPBUPZJSBSHCOQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.44, ALogP 3.62, HBA 4, HBD 0, PSA 47.03, QED 0.74
Compound (SMILES): Cn1c(=O)c2nc(CCCCC(=O)O)[nH]c2n(C)c1=O
InChIKey: INKHLBGUHJMJGC-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 280.28, ALogP -0.24, HBA 6, HBD 2, PSA 109.98, QED 0.73
Compound (SMILES): CC(=O)Nc1c(-c2ccc(F)cc2)nc2ccccn12
InChIKey: CTGHQYZOYRGRHK-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 269.28, ALogP 3.1, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): CCOc1ncccc1C(=O)OCc1c(F)cccc1Cl
InChIKey: PZALJVZITWHQCQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.72, ALogP 3.63, HBA 4, HBD 0, PSA 48.42, QED 0.79
Compound (SMILES): CN(C(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1)C1CCS(=O)(=O)C1
InChIKey: BKADMGIUUPUXTE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 510.68, ALogP 2.81, HBA 7, HBD 1, PSA 109.85, QED 0.42
Compound (SMILES): Clc1ncnc2scc(C3COc4ccccc4O3)c12
InChIKey: BYXYOOUBQILWGZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 304.76, ALogP 3.86, HBA 5, HBD 0, PSA 44.24, QED 0.64
Compound (SMILES): CCCn1c2ccccc2c2nnc(SCC(=O)OC)nc21
InChIKey: DIJXUJCKKAJGHP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.39, ALogP 2.65, HBA 7, HBD 0, PSA 69.9, QED 0.53
Compound (SMILES): Cc1ccc(-c2cn3c(S)nnc3s2)cc1
InChIKey: LKNICEBFAPQJNB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 247.35, ALogP 3.05, HBA 5, HBD 1, PSA 30.19, QED 0.67
Compound (SMILES): CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1cccs1
InChIKey: SHXLOXLUOWNKHP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 361.85, ALogP 4.5, HBA 5, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2nc3c(cc2c1=O)CCCC3
InChIKey: SQPYSPAOTDVCMX-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 456.57, ALogP 4.7, HBA 6, HBD 1, PSA 76.88, QED 0.35
Compound (SMILES): CCOC(=O)CC(C(=O)OCC)P(=O)(c1ccccc1)c1ccccc1
InChIKey: BROCUFYDJLHLJZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 374.37, ALogP 2.89, HBA 5, HBD 0, PSA 69.67, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1
InChIKey: RTBRGZJBQODUKJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.46, ALogP 3.45, HBA 7, HBD 1, PSA 94.07, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(SCC(=O)NC2CCCCC2)nc2ccccc21
InChIKey: OPPHAFWPTVFMEK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.56, ALogP 3.49, HBA 5, HBD 2, PSA 76.02, QED 0.73
Compound (SMILES): CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)OP(=O)(O)C(Br)(Br)P(=O)(O)O)[C@H](O)[C@H]1O
InChIKey: ILXFKEOLRYLPJG-HJUHTLPRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 719.11, ALogP 1.19, HBA 13, HBD 6, PSA 247.12, QED 0.14
Compound (SMILES): Cc1ccc(C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)cc1
InChIKey: NHDDLLUQIKTIAC-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 443.51, ALogP 3.66, HBA 9, HBD 1, PSA 111.39, QED 0.33
Compound (SMILES): COc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C)c2n1
InChIKey: VBPDUDJRVPWDLO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.72, ALogP 2.05, HBA 6, HBD 0, PSA 69.9, QED 0.72
Compound (SMILES): Cc1ccc2c(CC(=O)N(Cc3ccc(N(C)C)cc3)Cc3ccco3)coc2c1C
InChIKey: YGUZVOHOFOCSDH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 416.52, ALogP 5.48, HBA 4, HBD 0, PSA 49.83, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2ccc(OC3CCCC3)cc2)no1
InChIKey: TUGIUFAVHHMDBA-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 328.41, ALogP 4.55, HBA 4, HBD 1, PSA 64.36, QED 0.89
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2cnc3ccccc3n2)cc1
InChIKey: RZNQBDUFQHFIRM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.24, ALogP 3.33, HBA 5, HBD 0, PSA 78.15, QED 0.54
Compound (SMILES): O=[N+]([O-])/C(=C\Nc1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: TWLXXTZSFWTEKB-SDNWHVSQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 304.33, ALogP 2.65, HBA 5, HBD 1, PSA 89.31, QED 0.68
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)cc1
InChIKey: WOMKAJCWLOSTNE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.44, ALogP 2.21, HBA 5, HBD 1, PSA 89.54, QED 0.89
Compound (SMILES): Cc1ccc(C)c(OCCn2cc(C(=O)c3cccs3)c3ccccc32)c1
InChIKey: CGDYFXUOTLCPNW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.49, ALogP 5.63, HBA 4, HBD 0, PSA 31.23, QED 0.41
Compound (SMILES): CCOC(=O)c1cc2occc2n1Cc1ccc(F)cc1
InChIKey: GVOMNKSWFHIHOR-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 287.29, ALogP 3.6, HBA 4, HBD 0, PSA 44.37, QED 0.69
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1nc2n(n1)C(C(F)F)CC(C)N2
InChIKey: UTJWJVHHTSYIMY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 484.34, ALogP 4.71, HBA 7, HBD 2, PSA 89.66, QED 0.55
Compound (SMILES): COCC(=O)/C=C1\Sc2ccccc2N1C
InChIKey: LCYKHXBIGHNLSH-GHXNOFRVSA-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 235.31, ALogP 2.29, HBA 4, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2[nH]nc3ccccc23)cc1
InChIKey: YNIMPHCTFNIJQQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.43, ALogP 1.61, HBA 6, HBD 2, PSA 121.46, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)CN2CCOCC2)n(-c2nc3ccccc3s2)n1
InChIKey: CEHBCXJSBAPHBQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.44, ALogP 2.06, HBA 7, HBD 1, PSA 72.28, QED 0.77
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc2c(c1)OCCO2
InChIKey: JUTWIIHLANCAHG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 373.37, ALogP 3.91, HBA 6, HBD 1, PSA 86.48, QED 0.59
Compound (SMILES): Cc1ccsc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: ZZALAFQUNLCGID-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.43, ALogP 5.78, HBA 2, HBD 1, PSA 28.68, QED 0.51
Compound (SMILES): CCc1ccc[n+](C2=Nc3ccccc3[N-]C2=C(C#N)C#N)c1
InChIKey: HPIMVFJNGYEPTK-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 59200 nM (pChEMBL 4.230000019073486)
Descriptors: MW 299.34, ALogP 3.43, HBA 3, HBD 0, PSA 77.92, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc(SC)ns2)cc1
InChIKey: HOKYKAHREVSREA-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 369.49, ALogP 3.17, HBA 8, HBD 1, PSA 81.18, QED 0.59
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2nncn2-c2ccccc2)c1C
InChIKey: MNTNEHFMJMZIID-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.48, ALogP 3.31, HBA 7, HBD 0, PSA 61.94, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIKey: XHECOVDXMQFUEQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.49, ALogP 1.96, HBA 4, HBD 0, PSA 74.76, QED 0.81
Compound (SMILES): CCC(SC1=N/C(=C/c2ccccc2OC)C(=O)N1c1ccccc1)C(=O)Nc1cc(C)on1
InChIKey: YMHLSKOULWZOHL-XDJHFCHBSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4230 nM (pChEMBL 5.374000072479248)
Descriptors: MW 476.56, ALogP 4.89, HBA 7, HBD 1, PSA 97.03, QED 0.49
Compound (SMILES): CSc1nsc(SCc2ccc(Cl)cc2)n1
InChIKey: KOWWDPGCWGJLRH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 288.85, ALogP 4.21, HBA 5, HBD 0, PSA 25.78, QED 0.79
Compound (SMILES): CCC(C)c1ccc(NC(S)=NCc2ccccc2OC)cc1
InChIKey: AWFDIFHDCAUUKU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.48, ALogP 5.11, HBA 2, HBD 2, PSA 33.62, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccccc1F
InChIKey: BBRUSNBCZZVKHY-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 426.52, ALogP 4.46, HBA 5, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1
InChIKey: ASGXUXZDHAANKV-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 344.44, ALogP 2.78, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): COc1ccccc1[As](=O)(O)CC(O)COc1ccc(Cl)cc1Cl
InChIKey: YAZLUMAQQLZIOI-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 435.14
Compound (SMILES): O=C(COC(=O)CSCC(=O)N1CCCCC1)NCc1ccc(F)cc1
InChIKey: FICNVQNPCDOAOJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.46, ALogP 1.73, HBA 5, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): CCOc1ccccc1Nc1nnc(SCC(=O)N2CCCC2)s1
InChIKey: IAXKZBMPUZCAPZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.5, ALogP 3.39, HBA 7, HBD 1, PSA 67.35, QED 0.76
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: RNGCVFCOKZEZFL-UUOKFMHZSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity by measuring inositol phosphate accumulation in 1321N1 human astrocytoma cells stably expressing human P2Y purinoceptor 2
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 541.63, ALogP -0.98, HBA 14, HBD 7, PSA 279.13, QED 0.16