lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC[C@@H]2CN3CCc4cccc(c43)[C@H]2C1
InChIKey: YASBOGFWAMXINH-OCCSQVGLSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 228.34, ALogP 2.1, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): CC(C)Sc1nc(O)c2cnn(-c3ccc(F)cc3)c2n1
InChIKey: MLBRALYRQNSNBO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 304.35, ALogP 3.16, HBA 6, HBD 1, PSA 63.83, QED 0.59
Compound (SMILES): O=C(c1c[nH]c(=O)n(-c2ccccc2)c1=O)N1CCc2ccccc21
InChIKey: GOMHDWUZKRXRDU-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.35, ALogP 1.73, HBA 4, HBD 1, PSA 75.17, QED 0.78
Compound (SMILES): Cc1ccc(Cn2c(SC(C)C(N)=O)nc3ccccc3c2=O)cc1
InChIKey: HCWXZJBIISZEIF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.45, ALogP 2.72, HBA 5, HBD 1, PSA 77.98, QED 0.57
Compound (SMILES): Cc1cc(O)nc2ccc(S(=O)(=O)Nc3ccc(O)cc3)cc12
InChIKey: VBSVURNLFBWCHH-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  7490 nM (pChEMBL 5.125999927520752)
Descriptors: MW 330.37, ALogP 2.76, HBA 5, HBD 3, PSA 99.52, QED 0.64
Compound (SMILES): COc1ccc(-c2nc(SC)n(S(=O)(=O)c3ccccc3)n2)cc1
InChIKey: YBRGSFBFGNUDDE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.45, ALogP 2.91, HBA 7, HBD 0, PSA 74.08, QED 0.65
Compound (SMILES): Cc1ccc(Nc2nc(Cl)c(C=O)s2)cc1Cl
InChIKey: JQCXEPZWQOHXGK-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 287.17, ALogP 4.31, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CC1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C(N)=O)C1
InChIKey: DGFWCGTXBUOZKN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 418.52, ALogP 4.85, HBA 4, HBD 2, PSA 81.42, QED 0.64
Compound (SMILES): O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1cccc2ccccc12
InChIKey: RRQWBBSTNXXMAE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.43, ALogP 3.74, HBA 4, HBD 2, PSA 59.59, QED 0.68
Compound (SMILES): CCCOc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)c(C)oc2c1
InChIKey: HEKQPZAECPXZPF-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 363.37, ALogP 3.69, HBA 5, HBD 0, PSA 76.82, QED 0.66
Compound (SMILES): CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccccc3)cc12
InChIKey: MMNCBXSKJLSAAY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.47, ALogP 4.37, HBA 6, HBD 0, PSA 97.55, QED 0.43
Compound (SMILES): CCCCCC(=O)Nc1ccccc1N1CCN(c2ccccc2)CC1
InChIKey: WECBGJDKDGFFBA-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 351.49, ALogP 4.53, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)NCCc1ccccc1
InChIKey: LAIRITDBPZETLX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.57, ALogP 3.24, HBA 6, HBD 2, PSA 88.91, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)c2nnn(-c3ccc(C(C)C)cc3)c2C)cc1
InChIKey: XPKZEYMCDBRTHK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.46, ALogP 3.54, HBA 6, HBD 0, PSA 74.08, QED 0.69
Compound (SMILES): Cc1nn(C(C)C(=O)NC2CCC(C)CC2)c(=O)c2c1sc1ccccc12
InChIKey: MONUGVUVLVXEDT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 383.52, ALogP 4.18, HBA 5, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): Cc1ccc(-c2ccccc2NC(=O)C2C3C=CC(C3)C2C(=O)O)o1
InChIKey: ZJSKTJDQFHRUOK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.38, ALogP 3.72, HBA 3, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): Cl.NCC(O)c1ccc(O)cc1
InChIKey: PUMZXCBVHLCWQG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 153.18, ALogP 0.38, HBA 3, HBD 3, PSA 66.48, QED 0.58
Compound (SMILES): Br.COc1cccc(C(=O)CSc2nccn2C)c1
InChIKey: HAVVTBUZMUUGML-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 262.33, ALogP 2.4, HBA 5, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): CC(C)C[C@@H](CSc1ccc(Br)cc1)N1CCN(C)CCC1=O
InChIKey: ORKHBYZUQKDOHF-INIZCTEOSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.4, ALogP 4.12, HBA 3, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): COc1ccc(-c2[nH]ncc2/C=C(/C#N)C(=O)NC2CCCCCC2)cc1
InChIKey: FGQPNVSSEWTFSY-VBKFSLOCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.45, ALogP 3.83, HBA 4, HBD 2, PSA 90.8, QED 0.48
Compound (SMILES): CCOCCCNCc1ccc(Cl)cc1
InChIKey: KKWRRKNIQSXWIT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 227.74, ALogP 2.86, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): Cc1cc2c(=O)n(NC(=O)c3ccc(COc4cc(Cl)ccc4Cl)o3)c(C)nc2s1
InChIKey: GRDMKWNZICNMIC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.33, ALogP 4.94, HBA 7, HBD 1, PSA 86.36, QED 0.45
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)CC1
InChIKey: JJAQXWFXURRJFN-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 445.54, ALogP 2.39, HBA 5, HBD 1, PSA 96.02, QED 0.74
Compound (SMILES): COc1ccc(C(Nc2ccccn2)c2c(NC(=O)c3ccco3)sc(C)c2C)cc1OC
InChIKey: RQASZRFUOZOPKW-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 463.56, ALogP 5.82, HBA 7, HBD 2, PSA 85.62, QED 0.34
Compound (SMILES): O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)NCc1ccco1
InChIKey: UPRJULRFEWRHNS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 24961.21 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.5, ALogP 2.5, HBA 6, HBD 1, PSA 105.92, QED 0.55
Compound (SMILES): CN=C(S)NNC(=O)CNc1ccc(C)c(Cl)c1
InChIKey: NUXZCMSOHVJGRL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 286.79, ALogP 1.6, HBA 3, HBD 4, PSA 65.52, QED 0.3
Compound (SMILES): COC(=O)c1cc2ccsc2n1CC(=O)N1CCCc2ccccc21
InChIKey: CKZHIVFAECKZSQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.43, ALogP 3.47, HBA 5, HBD 0, PSA 51.54, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)C2C(c3cccc([N+](=O)[O-])c3)C3CSCN3[C@@]23C(=O)Nc2ccc(C)cc23)cc1
InChIKey: DCAZCKMMEAPQGQ-YKLXMYAUSA-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 499.59, ALogP 5.03, HBA 6, HBD 1, PSA 92.55, QED 0.31
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)Nc1ccncc1Cl
InChIKey: KMBJXOGZAYBDSM-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 315.59, ALogP 4.22, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)C(=O)NC2=O
InChIKey: HYNFGUHAYZBBCE-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 232.24, ALogP 1.31, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): COC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1
InChIKey: AJFPYLYAZVXEFD-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 337.37, ALogP 2.5, HBA 4, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): CSCc1ccc(C(=O)Nc2cccc(C)c2C)cc1
InChIKey: KKGRBIMGYGYERK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.41, ALogP 4.42, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CCOc1ccc(C(=S)N2CCN(C)CC2)cc1
InChIKey: CRYOZOXBDDLJDR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 264.39, ALogP 2.01, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4ccc(F)cc4)c(=O)n(C)c3n2)c1
InChIKey: OASWZGWWOIMIEH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.38, ALogP 3.28, HBA 7, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): CCOc1cc(OCC)cc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)c1
InChIKey: ZZKVQYACFSFRNG-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 401.47, ALogP 5.28, HBA 4, HBD 2, PSA 76.24, QED 0.44
Compound (SMILES): CSc1ccc(C2Nc3ccccc3-c3cc(C)nn32)cc1
InChIKey: GKXYBUHUMGKAQY-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.42, ALogP 4.55, HBA 4, HBD 1, PSA 29.85, QED 0.7
Compound (SMILES): COc1ccc(C[C@@H]2NC[C@H](O)[C@@H]2OC(C)=O)cc1
InChIKey: YKJYKKNCCRKFSL-MELADBBJSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 265.31, ALogP 0.5, HBA 5, HBD 2, PSA 67.79, QED 0.78
Compound (SMILES): CCCN(CCC)CC(O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21
InChIKey: VMANASJNJCMQIT-CCEZHUSRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.55, ALogP 5.02, HBA 4, HBD 1, PSA 45.47, QED 0.36
Compound (SMILES): COc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c1
InChIKey: YUCRWFNHSPAFNJ-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 431.56, ALogP 2.76, HBA 5, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN3CCCCC3)c3cc(OC)c(OC)c(OC)c3)c(OC)cc(OC)c12
InChIKey: KMZREGRJNGBBIZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 567.72, ALogP 6.58, HBA 8, HBD 0, PSA 79.6, QED 0.16
Compound (SMILES): COC(=O)c1nc(-c2ccc(C)cc2)oc1N(C)C
InChIKey: XJJAALYAYYMMKH-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 260.29, ALogP 2.5, HBA 5, HBD 0, PSA 55.57, QED 0.79
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: CZINSDVPNPAXDU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 516.62, ALogP 4.43, HBA 6, HBD 1, PSA 93.53, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c(Cl)c1
InChIKey: ADIXXZRCENEFAG-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 341.8, ALogP 4.14, HBA 3, HBD 2, PSA 63.13, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(-n2nc(C)cc2C)cc1
InChIKey: QKXYXSPMMQZDDM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 470.55, ALogP 2.77, HBA 7, HBD 1, PSA 102.76, QED 0.59
Compound (SMILES): N#C/C(=C1\CCCN1)c1nc(-c2ccccc2)cs1
InChIKey: BHRZLQXUNCBBJD-SEYXRHQNSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.36, ALogP 3.43, HBA 4, HBD 1, PSA 48.71, QED 0.85
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1C(=O)NCCOc1ccc(Cl)cc1
InChIKey: HBYLTSVRVCYNLD-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 350.76, ALogP 3.07, HBA 5, HBD 1, PSA 90.7, QED 0.47
Compound (SMILES): Oc1c(C(O)(c2ccccc2)c2ccc3ccccc3c2O)ccc2ccccc12
InChIKey: GFHLSVFXRWFTIQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 392.45, ALogP 5.69, HBA 3, HBD 3, PSA 60.69, QED 0.35
Compound (SMILES): Cn1c(C(=O)N2CCCc3ccccc32)cc2sccc21
InChIKey: MREOFXWHBGCHBO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.39, ALogP 3.83, HBA 3, HBD 0, PSA 25.24, QED 0.67
Compound (SMILES): Cc1ccsc1C(=O)N(c1nc2ccccc2s1)c1c(C)cccc1C
InChIKey: BFEKQJJMKVEHSC-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 378.52, ALogP 6.26, HBA 4, HBD 0, PSA 33.2, QED 0.42
Compound (SMILES): CSc1nc2[nH]c3c(c2c2nnnn12)CCCC3
InChIKey: GXTLJSGDMQXDSZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.33, ALogP 1.6, HBA 6, HBD 1, PSA 71.76, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)cc1
InChIKey: MEZJKTNGSGYEKS-DEDYPNTBSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1210 nM (pChEMBL 5.916999816894531)
Descriptors: MW 510.3, ALogP 4.47, HBA 5, HBD 3, PSA 138.64, QED 0.24
Compound (SMILES): N#Cc1nc(-c2ccccc2)oc1NCc1ccco1
InChIKey: YJZZNAHNXAVRCS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.27, ALogP 3.42, HBA 5, HBD 1, PSA 74.99, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCSCc1ccccc1
InChIKey: ADCRMCVRXPLBKO-VAWYXSNFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.42, ALogP 3.75, HBA 2, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): CCOc1cc(C(=S)N2CCCCC2)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIKey: CYYONMRKDWZZKA-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 439.99, ALogP 4.67, HBA 5, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CC(OC(=O)c1cccnc1SCc1cc(=O)n2ccccc2n1)c1ccccn1
InChIKey: RAMFRUQUUHYKGX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 418.48, ALogP 3.69, HBA 8, HBD 0, PSA 86.45, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC3CCCN3c3cc(C(F)(F)F)ccc32)cc1
InChIKey: FKRDXYKXWCMLIY-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 412.43, ALogP 3.89, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): COc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)c(OC)c1
InChIKey: XLVYLCMDEIQVSF-SOFGYWHQSA-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 332.38, ALogP 2.82, HBA 5, HBD 2, PSA 72.73, QED 0.65
Compound (SMILES): COc1cc(-c2nc3ncccn3c2Nc2ccc(C)cc2C)ccc1O
InChIKey: KIPPXLRQAYQBSL-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 360.42, ALogP 4.47, HBA 6, HBD 2, PSA 71.68, QED 0.56
Compound (SMILES): COc1ccc(C(NC(=O)/C=C/c2ccco2)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: YZQKGRSNLHJEED-FMIVXFBMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.47, ALogP 4.23, HBA 6, HBD 1, PSA 79.16, QED 0.52
Compound (SMILES): N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccc(F)cc2)c1)C(=O)NCCCn1ccnc1
InChIKey: DJWIMNQNQGHKNG-ITYLOYPMSA-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 546.61, ALogP 5.57, HBA 7, HBD 1, PSA 97.76, QED 0.13
Compound (SMILES): Cc1cccc(C(=O)Nc2nnc(C3=COCCO3)o2)c1
InChIKey: CPPPIJCJJRDPPZ-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 287.27, ALogP 1.98, HBA 6, HBD 1, PSA 86.48, QED 0.93
Compound (SMILES): O=C1c2oc3ccc(F)cc3c(=O)c2C(c2ccncc2)N1CCN1CCOCC1
InChIKey: YJAAHKFDCOFFTP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 409.42, ALogP 2.2, HBA 6, HBD 0, PSA 75.88, QED 0.66
Compound (SMILES): CCN(Cc1ccccc1)C(c1cccs1)c1nnnn1C1CCCCC1
InChIKey: QLPCICJMQRAXDA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.55, ALogP 4.85, HBA 6, HBD 0, PSA 46.84, QED 0.59
Compound (SMILES): CCOc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccc(C)cc3)c2N)cc1OCC
InChIKey: UKTOGNNLSYPQFN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.54, ALogP 2.58, HBA 8, HBD 3, PSA 133.39, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2N=C(c2ccccc2)C1Br
InChIKey: GYTOODLZJOYSOY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.17, ALogP 3.52, HBA 2, HBD 1, PSA 41.46, QED 0.8
Compound (SMILES): O=C(NCCc1ccccc1)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIKey: ITAXYYNQZUTCNK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 417.42, ALogP 3.84, HBA 6, HBD 1, PSA 72.18, QED 0.54
Compound (SMILES): CCOC(=O)Cn1cc(C(=O)c2ccccc2F)c2ccccc21
InChIKey: DVEMXRNOYCOSKO-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.34, ALogP 3.57, HBA 4, HBD 0, PSA 48.3, QED 0.53
Compound (SMILES): CCC(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIKey: GODLESIASLLMLD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 335.86, ALogP 3.52, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): CCOc1ccc2nc(N=C(N)N=C(S)Nc3cccc(OC)c3)nc(C)c2c1
InChIKey: ZVQFHESFSLLHPK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.5, ALogP 3.69, HBA 5, HBD 3, PSA 107.01, QED 0.34
Compound (SMILES): COc1cccc2c(=O)n(CC(=O)N3CCCc4ccccc43)ccc12
InChIKey: DFUFJXQPMSKHNL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.4, ALogP 2.99, HBA 4, HBD 0, PSA 51.54, QED 0.73
Compound (SMILES): N=C(NOC(=O)c1cccc2ccccc12)c1ccc(Br)cc1
InChIKey: IVDBCHMLCONBKZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.22, ALogP 4.29, HBA 3, HBD 2, PSA 62.18, QED 0.4
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O
InChIKey: XYSBXWHOPFBPGQ-NVNXTCNLSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 435.84, ALogP 3.9, HBA 7, HBD 1, PSA 114.12, QED 0.54
Compound (SMILES): Cn1ccnc1SCC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: YEFOORYYETXYLM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.32, ALogP 3.17, HBA 4, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)Nc1nccs1
InChIKey: QQRMMXXCQWHJEQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 296.37, ALogP 1.95, HBA 5, HBD 1, PSA 76.13, QED 0.91
Compound (SMILES): O=C(O)c1ccc(-n2nnnc2SCc2ccccc2F)cc1
InChIKey: ZTKZQYVWQKJBKX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.34, ALogP 2.79, HBA 6, HBD 1, PSA 80.9, QED 0.72
Compound (SMILES): CC1(C)CC(=O)c2sc(NC(=O)c3ccco3)nc2C1
InChIKey: BKQSLNZMCJXRLN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.34, ALogP 3.14, HBA 5, HBD 1, PSA 72.2, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccccn2)c(Cl)c1Cl
InChIKey: AMOCNPFWEAZFQS-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 347.22, ALogP 2.88, HBA 4, HBD 1, PSA 68.29, QED 0.9
Compound (SMILES): CC(=O)c1ccc(CCCCCCCCCC(=O)O)s1
InChIKey: HDTZBTOOXZUCLB-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.43, ALogP 4.7, HBA 3, HBD 1, PSA 54.37, QED 0.48
Compound (SMILES): CCCCNCCOCCOc1ccc(C)cc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: KNQOKJGOLHXZND-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 296.37, ALogP 2.69, HBA 5, HBD 1, PSA 73.63, QED 0.39
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\c3ccco3)N=C2SCC(=O)NC(C)(C)C)cc1Cl
InChIKey: POWORFGEMBONJX-LFIBNONCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.94, ALogP 4.33, HBA 6, HBD 1, PSA 84.14, QED 0.69
Compound (SMILES): Cc1[nH]c2ccccc2c1C(c1ccccn1)N1CCC(C(N)=O)CC1
InChIKey: FMNVUAXKHPGQSN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.45, ALogP 3.16, HBA 3, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): O=C(OC1CCCCC1=O)c1cc(=O)c2ccccc2o1
InChIKey: OCOKSABXFHUARZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 286.28, ALogP 2.46, HBA 5, HBD 0, PSA 73.58, QED 0.79
Compound (SMILES): COc1cc(C)c(NC(S)=Nc2cccc(Cl)c2)cc1OC
InChIKey: XSEQVNATOADPHF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.84, ALogP 4.7, HBA 3, HBD 2, PSA 42.85, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)cc1C
InChIKey: FGMUTPUEKDGDLW-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 372.42, ALogP 4.72, HBA 4, HBD 1, PSA 64.24, QED 0.52
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NN=C(C#N)C#N)cc1
InChIKey: LVEFECNYMPBHFS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.36, ALogP 1.53, HBA 6, HBD 1, PSA 109.35, QED 0.63
Compound (SMILES): CC(C)N1CCN(Cc2cccn2-c2nccs2)CC1CCO
InChIKey: YTRUPNWYOFOMHU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.49, ALogP 2.21, HBA 6, HBD 1, PSA 44.53, QED 0.88
Compound (SMILES): Cc1ccc(-n2[nH]c(=O)c(-c3ccccn3)c2C)cc1
InChIKey: RAYLGOSAWMETHH-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 265.32, ALogP 2.84, HBA 3, HBD 1, PSA 50.68, QED 0.77
Compound (SMILES): CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: HMDMHDIQJYYRER-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 3149.5 nM (pChEMBL 5.5)
Descriptors: MW 475.57, ALogP 1.83, HBA 7, HBD 1, PSA 97.41, QED 0.59
Compound (SMILES): Cc1ccc2sc(C)[n+](CCC(C)S(=O)(=O)[O-])c2c1
InChIKey: YOADRIRJKGAPFT-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 299.42, ALogP 2.13, HBA 4, HBD 0, PSA 61.08, QED 0.64
Compound (SMILES): CCCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OCC)cc2)c1C#N
InChIKey: LACSRWAGKGRVDZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.5, ALogP 3.91, HBA 8, HBD 1, PSA 122.02, QED 0.37
Compound (SMILES): CN(C)/C(CN1CCN(C=O)CC1)=C1\N=C(c2ccccc2)OC1=O
InChIKey: KHFMMJHZVOOTLJ-NXVVXOECSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.4, ALogP 0.54, HBA 6, HBD 0, PSA 65.45, QED 0.44