lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C2=Nc3ccccc3N=C(C(Cl)Cl)C2)cc1
InChIKey: SXTHRXQRBXWCJH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.22, ALogP 5.4, HBA 2, HBD 0, PSA 24.72, QED 0.66
Compound (SMILES): COc1cc(C2NC(=O)C(C#N)=C(Nc3cccc(C)c3)S2)ccc1O
InChIKey: QJPDWHBKLXQBSR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.43, ALogP 3.42, HBA 6, HBD 3, PSA 94.38, QED 0.77
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: IIYVGELJZYVFQO-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 378.48, ALogP 1.88, HBA 4, HBD 1, PSA 83.55, QED 0.86
Compound (SMILES): C=CCn1c(NC(=O)c2ccco2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIKey: OUCMWNCMKQCHLG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.5, ALogP 4.45, HBA 7, HBD 1, PSA 107.09, QED 0.38
Compound (SMILES): COc1ccc(-c2c(Sc3ccc(F)cc3)c3ccc(OC)cc3[s+]2[O-])cc1
InChIKey: YILGBDSKRAUSBG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.51, ALogP 6.54, HBA 4, HBD 0, PSA 41.52, QED 0.35
Compound (SMILES): CN1c2ccccc2Sc2cc(N)ccc21
InChIKey: HFXCUJLZEIBVQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: PUBCHEM_BIOASSAY: Late-stage radioligand binding dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): PDSP screen Ki. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1792, AID1796, AID1823, AID2532, AID2538, AID2539, AID2541, AID2545, AID2556, AID2664, AID2752, AID2773, AID434992, AID434993, AID434997, AID435002, AID435009, AID435013, AID463255, AID488778, AID504381, AID504410] Panel member name: Serotonin receptor 5ht2b
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 228.32, ALogP 3.5, HBA 3, HBD 1, PSA 29.26, QED 0.7
Compound (SMILES): CCC(=O)O[C@H]1C(O[C@@H]2C(C)[C@H](O[C@H]3C[C@@](C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)[C@@](C)(O)C(O)[C@H](C)C(=O)C(C)C[C@]2(C)O)OC(C)CC1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O
InChIKey: AWMFUEJKWXESNL-AQLKZWJCSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 42936.4 nM (pChEMBL 4.369999885559082)
Descriptors: MW 790, ALogP 2.75, HBA 15, HBD 4, PSA 199.98, QED 0.25
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3ccco3)o2)c(C)n1-c1ccc2c(c1)OCCO2
InChIKey: LWZODAXDRAWPHT-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.48, ALogP 4.48, HBA 9, HBD 0, PSA 92.52, QED 0.32
Compound (SMILES): COc1cccc(-c2nc(N3CC(C)CC(C)C3)c3ccccc3n2)c1O
InChIKey: FXGZOASXLBHBHB-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3048 nM (pChEMBL 5.519999980926514)
Descriptors: MW 363.46, ALogP 4.49, HBA 5, HBD 1, PSA 58.48, QED 0.74
Compound (SMILES): O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1cccs1
InChIKey: SKTFIUBIZPYPDO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 319.39, ALogP 4.32, HBA 4, HBD 1, PSA 46.4, QED 0.61
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)N4COCC4(C)C)sc3nc12
InChIKey: RHIKMYNCHKGIPM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.41, ALogP 2.43, HBA 6, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): O=C1CCCC(=O)C1=NNc1ccc(C(=O)O)cc1
InChIKey: PYWHRNUXBNQWMD-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  6469 nM (pChEMBL 5.189000129699707)
Descriptors: MW 260.25, ALogP 1.47, HBA 5, HBD 2, PSA 95.83, QED 0.8
Compound (SMILES): COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2
InChIKey: NDELHAZBCMWPKK-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 488.52, ALogP 4.37, HBA 7, HBD 2, PSA 99.03, QED 0.32
Compound (SMILES): Cc1nnc2cc(-c3ccc(C(F)(F)F)cc3)cnn12
InChIKey: RIRWYIGLVMPJBZ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 278.24, ALogP 3.12, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2)ccc1F
InChIKey: VSNCBYWRUMCMMO-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 477.36, ALogP 5.06, HBA 3, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): Cc1cc2nc(CCN(C(S)=NCC(C)C)C3CCCC3)[nH]c2cc1C
InChIKey: PTYQBMUIBRXMOH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 372.58, ALogP 4.91, HBA 2, HBD 2, PSA 44.28, QED 0.43
Compound (SMILES): Cc1ccnc(NC(c2cccnc2)c2ccc3cccnc3c2O)c1
InChIKey: HXTSBGQMUPMIAB-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 13144 nM (pChEMBL 4.880000114440918)
Descriptors: MW 342.4, ALogP 4.24, HBA 5, HBD 2, PSA 70.93, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc(Nc3ccccc3)ncn2)c1
InChIKey: PYKYXHMRDOPCLK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.41, ALogP 3.26, HBA 5, HBD 2, PSA 83.98, QED 0.74
Compound (SMILES): Cc1scc(C(=O)NCc2ccco2)c1-c1ccccc1
InChIKey: JQEFTCJFMFNWAJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.38, ALogP 4.25, HBA 3, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): Br.Cc1nc2ncccn2c1-c1csc(Nc2ccc(N(C)C)cc2)n1
InChIKey: VNVXYRPLYQLLIO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.45, ALogP 3.97, HBA 7, HBD 1, PSA 58.35, QED 0.6
Compound (SMILES): O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1cc2ccccc2o1
InChIKey: YMGPQSAUQSOAQZ-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 355.35, ALogP 4.89, HBA 5, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): O=C(CCCc1ccccc1)N1CCc2ccccc21
InChIKey: HBPHSVFNSYNMKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.36, ALogP 3.6, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1cccs1
InChIKey: MFTIGMUEIADPNR-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 306.82, ALogP 4.25, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1ccc(Oc2c(C(N)=O)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: ZPGORZVSLKOOOH-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 21818 nM (pChEMBL 4.659999847412109)
Descriptors: MW 317.26, ALogP 2.7, HBA 6, HBD 1, PSA 138.6, QED 0.66
Compound (SMILES): COCCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)SC1=S
InChIKey: SQMPCYRUSGBSIS-QINSGFPZSA-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 348.49, ALogP 3.13, HBA 5, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1/C(=N/O)c1ccccc1O2
InChIKey: FXCTZFMSAHZQTR-AEVOQBFJSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 247.25, ALogP 1.58, HBA 5, HBD 1, PSA 68.12, QED 0.49
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1
InChIKey: LOJWGBNLNKSHOY-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 445.59, ALogP 4.09, HBA 5, HBD 2, PSA 78.51, QED 0.56
Compound (SMILES): COc1ccc(C2CC(O)(c3ccccc3)Oc3c(C)ccc(C)c32)cc1
InChIKey: WYYQQTXSEYRJPH-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 360.45, ALogP 5.07, HBA 3, HBD 1, PSA 38.69, QED 0.71
Compound (SMILES): COc1ccccc1N1C(C)=CC(=Cc2sc3ccccc3[n+]2C)C=C1C.[I-]
InChIKey: GVKHGPUYRQYOGC-UHFFFAOYSA-M
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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 375.52, ALogP 5.45, HBA 3, HBD 0, PSA 16.35, QED 0.57
Compound (SMILES): Br.N=C(N)SCc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: KUMOMJZUDAOEJK-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 310.38, ALogP 2.51, HBA 5, HBD 2, PSA 84.76, QED 0.57
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)NC(=O)NCc3ccco3)nc2c1
InChIKey: YJUPYQLEKSNQFO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.4, ALogP 2.58, HBA 5, HBD 3, PSA 100.02, QED 0.62
Compound (SMILES): CCCc1cc2c(n1CCO)C(C)C1CN(C(=O)c3ccccc3)C(C)(C(=O)OC)C21
InChIKey: PBZYYOFUXFEHBL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.54, ALogP 3.34, HBA 5, HBD 1, PSA 71.77, QED 0.72
Compound (SMILES): Br.COc1ccccc1Nc1nc(C)cs1
InChIKey: TUZXPLBZZFTDHQ-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 = 9923.7 nM (pChEMBL 5)
Descriptors: MW 220.3, ALogP 3.2, HBA 4, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): CN(C)c1ccnc(-c2cccc(NS(C)(=O)=O)c2)n1
InChIKey: ORBFSUIBUFITAV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.36, ALogP 1.58, HBA 5, HBD 1, PSA 75.19, QED 0.93
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1cc2c(s1)CCCC2
InChIKey: UTVAUYFTMRULHJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.42, ALogP 3.73, HBA 5, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CCCCNc1ccccc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: WAXJJLGDUQLEAV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.48, ALogP 2.34, HBA 6, HBD 3, PSA 127.59, QED 0.43
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1OC
InChIKey: HDLQKEKTQTTWGA-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 1512, 518 ]
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 397.46, ALogP 3.53, HBA 8, HBD 2, PSA 97.47, QED 0.26
Compound (SMILES): CCOC(=O)C1Sc2nc(O)sc2C(c2ccc(Cl)cc2)C1C(=O)OCC
InChIKey: HFMIUQYLOXFQDO-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 427.93, ALogP 3.85, HBA 8, HBD 1, PSA 85.72, QED 0.72
Compound (SMILES): Cc1ccn2c(NC3CCCC3)c(-c3cccs3)nc2c1.Cl
InChIKey: TWCQDBPZCCRBGH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.43, ALogP 4.73, HBA 4, HBD 1, PSA 29.33, QED 0.76
Compound (SMILES): Cc1ccc(-c2nc3n(n2)Cc2ccccc2-3)cc1
InChIKey: QBPTUGPJJOOHAY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 247.3, ALogP 3.28, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): COc1ccccc1-n1c(N)c(C(N)=O)sc1=S
InChIKey: GDYCXQYONWDMOI-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 281.36, ALogP 1.96, HBA 6, HBD 2, PSA 83.27, QED 0.84
Compound (SMILES): COC(=O)c1ccc(-c2nc(-c3cccs3)no2)cc1
InChIKey: QQUPFNWCXUVTOV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.31, ALogP 3.25, HBA 6, HBD 0, PSA 65.22, QED 0.69
Compound (SMILES): NC(=NOC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccn1
InChIKey: HLFGOFXINHLIBE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.69, ALogP 2.12, HBA 6, HBD 1, PSA 120.71, QED 0.3
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1cccs1
InChIKey: RRYDLCWQHPMJJS-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 321.36, ALogP 4.2, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccc(Cl)s1
InChIKey: QVZKFARLCPMITB-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 407.93, ALogP 4.87, HBA 6, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): Cc1cccc(Cc2cnc(N3C(=N)SC(C)C3=O)s2)c1
InChIKey: MHFJPGDMYSQGCH-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 847.3 nM (pChEMBL 6.070000171661377)
Descriptors: MW 317.44, ALogP 3.45, HBA 5, HBD 1, PSA 57.05, QED 0.94
Compound (SMILES): Cc1ccc(C)c(N=Nc2ccc(O)c3ncccc23)c1
InChIKey: PYMYOBKUNQPXCW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 277.33, ALogP 4.97, HBA 4, HBD 1, PSA 57.84, QED 0.67
Compound (SMILES): CC1(C)c2ccccc2N2CC(=O)NC21/C=C/c1ccco1
InChIKey: IRWOJCAOZNYVRF-MDZDMXLPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.35, ALogP 2.92, HBA 3, HBD 1, PSA 45.48, QED 0.93
Compound (SMILES): Cc1cc2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2n1C
InChIKey: KENHJKZIEBPMNF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 427.53, ALogP 2.44, HBA 5, HBD 1, PSA 80.64, QED 0.68
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3nc(Cl)c(Cl)nc3[nH]2)c1
InChIKey: BRODSJBKQDYMJU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 333.1, ALogP 4.35, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): CSc1nc(N(CCO)CCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
InChIKey: FFTCERLLXSWOKT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.57, ALogP 3.5, HBA 9, HBD 2, PSA 95.51, QED 0.33
Compound (SMILES): CC1CCN(C(=S)c2cn(Cc3ccccc3F)c3ccccc23)CC1
InChIKey: PRKHOEQTRRWUGV-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.51, ALogP 5.24, HBA 2, HBD 0, PSA 8.17, QED 0.59
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)NCc2c(C)c(Cl)cc(C(C)C)c2O)o1
InChIKey: CTGWINJZZRMVHV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.97, ALogP 4.94, HBA 7, HBD 2, PSA 97.48, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(O)c2ccccc2C(=O)/C1=C\c1ccc(C)cc1
InChIKey: XKJNCIIGYRXXCE-ATVHPVEESA-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 334.37, ALogP 4.11, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): CCC(C)(C)N=C(S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: DNZUJFYJFARAQY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.56, ALogP 6.16, HBA 3, HBD 2, PSA 37.28, QED 0.33
Compound (SMILES): Cc1ccccc1-n1c(S)nnc1-c1ccc2ccccc2n1
InChIKey: MOXHKAYPCUIFIO-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 318.41, ALogP 4.08, HBA 5, HBD 1, PSA 43.6, QED 0.57
Compound (SMILES): Cc1c(Br)c(O)c(Br)c2sc(=O)oc12
InChIKey: UUKUAOFWZRKMLE-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  25289 nM (pChEMBL 4.5970001220703125)
Descriptors: MW 339.99, ALogP 3.39, HBA 4, HBD 1, PSA 50.44, QED 0.8
Compound (SMILES): Cc1c(-c2nc(N)nc(Nc3ccccc3)n2)oc2ccccc12
InChIKey: WNOJMYQYKBXNCP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.35, ALogP 3.92, HBA 6, HBD 2, PSA 89.86, QED 0.6
Compound (SMILES): N#Cc1c(SCc2ccccc2)nc(N2CCOCC2)c2c1CCCC2
InChIKey: RWYJNOYEDNHQKP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.5, ALogP 3.96, HBA 5, HBD 0, PSA 49.15, QED 0.77
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: AZSBIKCVHBXTLW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.91, ALogP 4.23, HBA 5, HBD 1, PSA 92.51, QED 0.61
Compound (SMILES): Cc1cc(C)c(C(N)=O)c(Nc2cccc3ccccc23)n1
InChIKey: RSKDNGOGPUOHMI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.35, ALogP 3.69, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): COc1cccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c1
InChIKey: CUAMOYSFHBVWRB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.24, ALogP 3.41, HBA 5, HBD 0, PSA 78.4, QED 0.54
Compound (SMILES): COc1ccccc1-c1nnc(NC(C)=O)s1
InChIKey: OUNURTKDWRFINH-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 249.29, ALogP 2.17, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): COc1cc(/C=C2\SC(NS(=O)(=O)c3ccccc3)=NC2=O)c([N+](=O)[O-])cc1OC
InChIKey: DXPFGKPJCBOMGO-SXGWCWSVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.47, ALogP 2.56, HBA 8, HBD 1, PSA 137.2, QED 0.4
Compound (SMILES): CN(c1ccc2nc3ccccc3c(=O)n2n1)C1CCCCC1
InChIKey: OKMJJJISENEROA-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.39, ALogP 3.01, HBA 5, HBD 0, PSA 50.5, QED 0.68
Compound (SMILES): C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2sc(C)c(C)c2c1=O
InChIKey: FUZIWPKANNHWFY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 434.57, ALogP 3.15, HBA 8, HBD 2, PSA 107.08, QED 0.34
Compound (SMILES): CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1
InChIKey: JASVJCHFNVRDID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.44, ALogP 3.84, HBA 7, HBD 1, PSA 87.5, QED 0.53
Compound (SMILES): CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)c3ccccc3C2=O)O1
InChIKey: CCVFWLDQHFEFDW-VBKFSLOCSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 358.39, ALogP 4.7, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): c1ccc(-n2ncc3c(NCCCN4CCOCC4)ncnc32)cc1
InChIKey: HQMLWERCNASPRE-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.42, ALogP 1.95, HBA 7, HBD 1, PSA 68.1, QED 0.69
Compound (SMILES): Cc1c(Cl)c(-c2nnc(S)n2-c2ccc(F)cc2)nn1C
InChIKey: MNPQISXNUBUTRX-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 323.78, ALogP 3.06, HBA 6, HBD 1, PSA 48.53, QED 0.74
Compound (SMILES): CCCc1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3ccccc32)c1C#N
InChIKey: PXBYIDYINAGACW-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 436.52, ALogP 4.85, HBA 7, HBD 1, PSA 80.05, QED 0.43
Compound (SMILES): O=C(CSc1cccc2cccnc12)NCc1ccco1
InChIKey: MOWMDEYTYWLEGU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.37, ALogP 3.24, HBA 4, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): CCCCN(C)CC(O)Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)c2ccccc21
InChIKey: IPZJMNOCGXFENG-SDNWHVSQSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.42, ALogP 5.39, HBA 4, HBD 1, PSA 45.47, QED 0.32
Compound (SMILES): S=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1CCCCC1
InChIKey: XZNIHWUEFYUQCG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.28, ALogP 5.41, HBA 2, HBD 0, PSA 16.38, QED 0.68
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: GRIYVFOFYSFSLN-RIBPFEIKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.43, ALogP 6, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): Cc1cc2cc(C(c3nnnn3Cc3ccco3)N3CCc4ccccc4C3)c(O)nc2cc1C
InChIKey: WAEZNYVVLQVLGP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 466.55, ALogP 4.33, HBA 8, HBD 1, PSA 93.1, QED 0.41
Compound (SMILES): Cc1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(C)c(C)c5)c(=O)c4c(C(=O)c4ccc(C(=O)O)cc4)c3c2=O)cc1C
InChIKey: HCVOMYUMZYAHRX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production after 10 mins by RP-HPLC assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 572.57, ALogP 4.05, HBA 8, HBD 1, PSA 132.51, QED 0.31
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CC(c2ccc(OC)cc2)CC3=O)cc1
InChIKey: YAZDNYWWTMWVFY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.43, ALogP 4.15, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc(C)cc(C)c3s2)cc1.Cl
InChIKey: QPBPBGAZDUHFBN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 530.76, ALogP 5.32, HBA 6, HBD 0, PSA 73.82, QED 0.32
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(NCCOC(=O)c3ccccc3C)nc2c1
InChIKey: KQPIFLSXABRUQY-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 359.43, ALogP 4.3, HBA 5, HBD 1, PSA 75.01, QED 0.54
Compound (SMILES): C[C@@H](COc1ccccc1)N(CCCl)Cc1ccccc1
InChIKey: QZVCTJOXCFMACW-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 303.83, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN(C)c1ccc(-c2ccc3ncnc(N4CCNCC4)c3c2)cc1
InChIKey: BUUPDGYQVJBVPQ-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.44, ALogP 2.77, HBA 5, HBD 1, PSA 44.29, QED 0.8
Compound (SMILES): C[C@@H]1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3
InChIKey: AQTITSBNGSVQNZ-SNVBAGLBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.34, ALogP 2.28, HBA 5, HBD 2, PSA 68.87, QED 0.79
Compound (SMILES): CCOC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: QFNUTSJINRSJPE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 336.35, ALogP 2.98, HBA 7, HBD 1, PSA 96.17, QED 0.58
Compound (SMILES): CC[C@@]1(O)C(=O)COc2c1cc1n(c2=O)Cc2c-1nc1cccc(C(C)C)c1c2[Si](C)(C)C
InChIKey: QUZNXHMPHDVLAN-SANMLTNESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.62
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NC2CC2)c2ccccc2n1
InChIKey: GTAZEEQWDBJGNG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 329.33, ALogP 4.89, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: WDIIFPDCOWEMHA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.53, ALogP 3.24, HBA 5, HBD 2, PSA 109.57, QED 0.63
Compound (SMILES): CC(=O)O.c1ccc2c(c1)NC1(CCCCCC1)n1c-2nc2ccccc21
InChIKey: PEYBMXTYDKHNAZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.41, ALogP 5.14, HBA 3, HBD 1, PSA 29.85, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3cc(C)c(C)cc3nc2O)cc1
InChIKey: TZGPFLLRKISVOG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 497.62, ALogP 3.77, HBA 6, HBD 1, PSA 100.04, QED 0.48
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Nc1cccs1
InChIKey: GASCYZSPDFKMTM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.32, ALogP 3.18, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): COc1cc(/C=C2/CC/C(=C/c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIKey: NZSRSKNDCCSSGY-VULZFCBJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.39, ALogP 3.94, HBA 5, HBD 2, PSA 75.99, QED 0.82
Compound (SMILES): CCN1C(=O)/C(=C2\SC(=S)N(CCCOC)C2=O)c2ccccc21
InChIKey: JNCIAHUGNMSHOQ-YPKPFQOOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.48, ALogP 2.66, HBA 5, HBD 0, PSA 49.85, QED 0.46