lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC(C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCCC1
InChIKey: NKIVOSNKOKGQNL-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 371.44, ALogP 3.15, HBA 5, HBD 1, PSA 81.91, QED 0.74
Compound (SMILES): CCCN(CCC)C1=N/C(=C\c2ccco2)C(=O)N1c1ccccc1
InChIKey: PRCNIRSXAUBOSC-SDXDJHTJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.42, ALogP 4.15, HBA 4, HBD 0, PSA 49.05, QED 0.74
Compound (SMILES): Cc1c(Cl)sn(-c2ccc(Cl)cc2)c1=O
InChIKey: NCUQEDWZGMYONC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 260.14, ALogP 3.51, HBA 3, HBD 0, PSA 22, QED 0.77
Compound (SMILES): COc1ccccc1[C@@H]1C(c2cccc(Cl)c2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: SKSPDNQCJKPBOG-ISKFKSNPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 475.93, ALogP 4.7, HBA 6, HBD 0, PSA 71.44, QED 0.53
Compound (SMILES): Cc1cc2c(C)cc(=O)oc2c2c1NCCC2
InChIKey: HNBLXGUKCHVXSO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 229.28, ALogP 2.77, HBA 3, HBD 1, PSA 42.24, QED 0.71
Compound (SMILES): COc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])s3)C2=O)c1
InChIKey: UMWKECNWLQGLGP-XYOKQWHBSA-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 373.35, ALogP 2.33, HBA 7, HBD 1, PSA 118.85, QED 0.38
Compound (SMILES): CCC(C)NC(=O)c1cc2cc3ccc(OC)cc3nc2s1
InChIKey: CBHOIJBSRPOOSX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.41, ALogP 3.99, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CNc1nc(N2CCc3ccccc32)ncc1F
InChIKey: PJTOEBAVIIWJKY-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 244.27, ALogP 2.35, HBA 4, HBD 1, PSA 41.05, QED 0.88
Compound (SMILES): CCCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1
InChIKey: BRYWIJUNDHGCQL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.51, ALogP 3.01, HBA 5, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): C[C@@H](C(=O)NCc1ccccc1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: WQTGKLHQESDVBY-UXJUWBFNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.59, ALogP 5.63, HBA 3, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C/C=C/c3ccco3)S2)cc1
InChIKey: HCPCIRNFKBCMNK-RPGBBNPCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.38, ALogP 4.23, HBA 4, HBD 1, PSA 54.6, QED 0.86
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)c(Cl)c2)=C(C#N)C1c1ccco1
InChIKey: PXVXJVUJKFZWSP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.34, ALogP 5.49, HBA 6, HBD 1, PSA 83.1, QED 0.59
Compound (SMILES): N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)nc(-c2ccccc2)c2c1CCCC2
InChIKey: QGQNUHXQNSGZIM-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 412.49, ALogP 4.05, HBA 5, HBD 0, PSA 73.37, QED 0.65
Compound (SMILES): COc1cc(Cn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc(OC)c1OC
InChIKey: JOJPSHSNCLNDJC-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 487.52, ALogP 3.76, HBA 9, HBD 2, PSA 126.66, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)/C=C\C#N)cc1
InChIKey: VHKZGNPOHPFPER-WMZJFQQLSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 249.34, ALogP 2.8, HBA 3, HBD 0, PSA 57.93, QED 0.76
Compound (SMILES): O=C(c1ccccc1)c1ccc2[nH]c(-c3ccc(NC(=O)c4ccccc4Br)cc3)nc2c1
InChIKey: RSDDSHIFBUMADP-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 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 496.36, ALogP 6.48, HBA 3, HBD 2, PSA 74.85, QED 0.27
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)C1CC(C)C
InChIKey: VEWBUIIFPDOYCO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.95, ALogP 5.12, HBA 5, HBD 1, PSA 69.96, QED 0.64
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1ccc(Br)s1
InChIKey: VSOIQYGPNDWVAW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.27, ALogP 4.1, HBA 4, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CC(=O)c1sc(NC(=O)C2COc3ccccc3O2)nc1C
InChIKey: NTJBOVIYXIHTLP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.35, ALogP 2.43, HBA 6, HBD 1, PSA 77.52, QED 0.88
Compound (SMILES): Br.N=c1n(CCN2CCOCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: CUNCRXPZKUAVNS-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 433.34, ALogP 3.44, HBA 6, HBD 1, PSA 63.25, QED 0.61
Compound (SMILES): CN(C)c1ccc(-c2nc(Nc3ccncc3)c3ccccc3n2)cc1
InChIKey: NPKYMJRCEPLCHZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.42, ALogP 4.5, HBA 5, HBD 1, PSA 53.94, QED 0.59
Compound (SMILES): Clc1ccc(C2=C3CCCCn4c(-c5ccccc5)c[n+](c43)C2)cc1.[Br-]
InChIKey: YGGQQQRTWSXTDA-UHFFFAOYSA-M
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.87, ALogP 5.2, HBA 1, HBD 0, PSA 8.81, QED 0.56
Compound (SMILES): COc1cc(C(=S)N2CCC(C)CC2)ccc1O
InChIKey: IAROIMQWPVQUGD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 265.38, ALogP 2.81, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)/C=C/c3ccco3)c2C(=O)O)cc1
InChIKey: VMPSOGVIMUYKTH-CMDGGOBGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.4, ALogP 4.67, HBA 4, HBD 2, PSA 79.54, QED 0.65
Compound (SMILES): CCOc1cc(/C=C2\C(=O)N(CCc3ccc(OC)c(OC)c3)C(C)=C2C(=O)OC)ccc1O
InChIKey: CVTWAQIJVCIWJM-UYRXBGFRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 467.52, ALogP 3.72, HBA 7, HBD 1, PSA 94.53, QED 0.44
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: PADTZIJWSMJYJO-AUWJEWJLSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Activators of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.8, ALogP 4.2, HBA 7, HBD 1, PSA 109.98, QED 0.46
Compound (SMILES): Cn1c(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)nc2cc([N+](=O)[O-])ccc21.[I-]
InChIKey: HNFUWWKMQCAIQA-UHFFFAOYSA-M
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 483.55, ALogP 6.76, HBA 4, HBD 0, PSA 64.84, QED 0.15
Compound (SMILES): Cc1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)o1
InChIKey: YUORTNGXXABLQH-RIYZIHGNSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.2, ALogP 3.44, HBA 3, HBD 1, PSA 62.55, QED 0.67
Compound (SMILES): COc1ccc2ccccc2c1C1CC(=O)N2CN(C3CCCCC3)CSC2=C1C#N
InChIKey: AQXJFHKCXZSEEY-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 433.58, ALogP 5.2, HBA 5, HBD 0, PSA 56.57, QED 0.67
Compound (SMILES): COc1cccc(-c2cc(NCc3cccs3)ncn2)c1
InChIKey: ZHFZIHWBPKDXAF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.38, ALogP 3.83, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccc(F)cc2)cc1
InChIKey: XIXJFFXXLOPVMW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 62010 nM (pChEMBL 4.210000038146973)
Descriptors: MW 395.46, ALogP 3.83, HBA 4, HBD 1, PSA 75.76, QED 0.73
Compound (SMILES): O=C(NNC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccc(O)cc1O
InChIKey: BYSNNXXAZZRVMN-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.19, ALogP 2.04, HBA 6, HBD 4, PSA 128.87, QED 0.37
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]2c3cccc4c3c(cn4C)C[C@@H]21
InChIKey: WZHJKEUHNJHDLS-HARLFGEKSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1
InChIKey: GFWRVVCDTLRWPK-KPKJPENVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.53, ALogP 5.74, HBA 5, HBD 1, PSA 82.06, QED 0.25
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4nc5ccccc5[nH]4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: SZKYXMGADDBVEG-YIZLEBNJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 619.7, ALogP 4.82, HBA 6, HBD 1, PSA 100.53, QED 0.26
Compound (SMILES): COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: KEXNDOFUIDXKHY-CYBMUJFWSA-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 356.36, ALogP 2.18, HBA 7, HBD 0, PSA 79.13, QED 0.71
Compound (SMILES): CC1CCc2c(nc3sc4c(c3c2N)CCCC4)C1
InChIKey: NHXKBWDWRQKPLQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 272.42, ALogP 3.88, HBA 3, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): O=C(NCCc1ccccc1)C(c1cccs1)N(C(=O)CCl)c1ccc(Cl)cc1
InChIKey: IMWYYSDFZCXBLG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.39, ALogP 5.07, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: UJXOHCUXVXWFNG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 299.4, ALogP 4.05, HBA 4, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): COc1cccc(C2CN(c3ccc(F)cc3F)N=C2c2cccs2)c1OC
InChIKey: SNKVZFKUZRZTKU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 400.45, ALogP 5.05, HBA 5, HBD 0, PSA 34.06, QED 0.6
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OC3CCOC3=O)cc12
InChIKey: NZSWRFJIZIXLGX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 360.37, ALogP 3.01, HBA 7, HBD 0, PSA 70.42, QED 0.67
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(N(C)C)nc32)c1
InChIKey: HFJJOBFIUXXJOS-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 311.35, ALogP 1.31, HBA 7, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): CC[n+]1c(/C=C/C=C/N(C(C)=O)c2ccccc2)sc2cc(OC)ccc21.[I-]
InChIKey: CKIBMPYTKWLHSU-UHFFFAOYSA-M
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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.51, ALogP 4.8, HBA 3, HBD 0, PSA 33.42, QED 0.46
Compound (SMILES): CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21
InChIKey: QPGGEKPRGVJKQB-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.39, ALogP 2.98, HBA 3, HBD 0, PSA 26.79, QED 0.87
Compound (SMILES): Cn1ccnc1SCC(=O)Nc1ccc2nc(SCC(=O)NC3CC3)sc2c1
InChIKey: JUDTVKIVKQBWIR-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput screening assay for selective inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 29918 nM (pChEMBL 4.519999980926514)
Descriptors: MW 433.58, ALogP 3.13, HBA 8, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(N(C)Cc4ccco4)c3c2)cc1
InChIKey: MQJSHZZPRVCBLD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.46, ALogP 4.23, HBA 5, HBD 0, PSA 62.47, QED 0.51
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Cl)[C@H](c2ccccc2)C1
InChIKey: HJWHHQIVUHOBQN-INIZCTEOSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 329.83, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): COc1ccccc1N1C(=O)N(C(C)=O)C2C1Nc1ccccc1N2C
InChIKey: BEKBGNHWZFKNBX-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.39, ALogP 2.7, HBA 5, HBD 1, PSA 65.12, QED 0.9
Compound (SMILES): O=C(NC1=NCCS1)c1csc2ccccc12
InChIKey: YNYITLNFUPVIEB-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 262.36, ALogP 2.73, HBA 4, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(SCC(=O)N4CCc5ccccc54)nc3)nc2c1
InChIKey: KQVUGQHCVXZJBT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.51, ALogP 4.61, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): Cc1nnc(NC(=O)c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2N)s1
InChIKey: AYVAMSONWXATIR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 441.49, ALogP 5.04, HBA 8, HBD 2, PSA 93.79, QED 0.46
Compound (SMILES): Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)NCc3ccco3)c2c1
InChIKey: JXVKXYXWPSWWAB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.41, ALogP 4.44, HBA 4, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(Br)o1
InChIKey: QGAFALXKBIYPTN-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 384.19, ALogP 4.5, HBA 5, HBD 1, PSA 81.16, QED 0.56
Compound (SMILES): CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChIKey: GPKJTRJOBQGKQK-INIZCTEOSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Cc1c(Cl)sn(-c2ccc(Cl)cc2)c1=O
InChIKey: NCUQEDWZGMYONC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 260.14, ALogP 3.51, HBA 3, HBD 0, PSA 22, QED 0.77
Compound (SMILES): COc1ccccc1[C@@H]1C(c2cccc(Cl)c2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: SKSPDNQCJKPBOG-ISKFKSNPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 475.93, ALogP 4.7, HBA 6, HBD 0, PSA 71.44, QED 0.53
Compound (SMILES): Cc1cc2c(C)cc(=O)oc2c2c1NCCC2
InChIKey: HNBLXGUKCHVXSO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 229.28, ALogP 2.77, HBA 3, HBD 1, PSA 42.24, QED 0.71
Compound (SMILES): COc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])s3)C2=O)c1
InChIKey: UMWKECNWLQGLGP-XYOKQWHBSA-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  32410 nM (pChEMBL 4.488999843597412)
Descriptors: MW 373.35, ALogP 2.33, HBA 7, HBD 1, PSA 118.85, QED 0.38
Compound (SMILES): CCC(C)NC(=O)c1cc2cc3ccc(OC)cc3nc2s1
InChIKey: CBHOIJBSRPOOSX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.41, ALogP 3.99, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CNc1nc(N2CCc3ccccc32)ncc1F
InChIKey: PJTOEBAVIIWJKY-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 244.27, ALogP 2.35, HBA 4, HBD 1, PSA 41.05, QED 0.88
Compound (SMILES): C[C@@H](C(=O)NCc1ccccc1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: WQTGKLHQESDVBY-UXJUWBFNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 456.59, ALogP 5.63, HBA 3, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C/C=C/c3ccco3)S2)cc1
InChIKey: HCPCIRNFKBCMNK-RPGBBNPCSA-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 310.38, ALogP 4.23, HBA 4, HBD 1, PSA 54.6, QED 0.86
Compound (SMILES): N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)nc(-c2ccccc2)c2c1CCCC2
InChIKey: QGQNUHXQNSGZIM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.49, ALogP 4.05, HBA 5, HBD 0, PSA 73.37, QED 0.65
Compound (SMILES): COc1cc(Cn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc(OC)c1OC
InChIKey: JOJPSHSNCLNDJC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 487.52, ALogP 3.76, HBA 9, HBD 2, PSA 126.66, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)/C=C\C#N)cc1
InChIKey: VHKZGNPOHPFPER-WMZJFQQLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 249.34, ALogP 2.8, HBA 3, HBD 0, PSA 57.93, QED 0.76
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)C1CC(C)C
InChIKey: VEWBUIIFPDOYCO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.95, ALogP 5.12, HBA 5, HBD 1, PSA 69.96, QED 0.64
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1ccc(Br)s1
InChIKey: VSOIQYGPNDWVAW-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 343.27, ALogP 4.1, HBA 4, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CC(=O)c1sc(NC(=O)C2COc3ccccc3O2)nc1C
InChIKey: NTJBOVIYXIHTLP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.35, ALogP 2.43, HBA 6, HBD 1, PSA 77.52, QED 0.88
Compound (SMILES): Br.N=c1n(CCN2CCOCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: CUNCRXPZKUAVNS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.34, ALogP 3.44, HBA 6, HBD 1, PSA 63.25, QED 0.61
Compound (SMILES): CN(C)c1ccc(-c2nc(Nc3ccncc3)c3ccccc3n2)cc1
InChIKey: NPKYMJRCEPLCHZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.42, ALogP 4.5, HBA 5, HBD 1, PSA 53.94, QED 0.59
Compound (SMILES): Clc1ccc(C2=C3CCCCn4c(-c5ccccc5)c[n+](c43)C2)cc1.[Br-]
InChIKey: YGGQQQRTWSXTDA-UHFFFAOYSA-M
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 347.87, ALogP 5.2, HBA 1, HBD 0, PSA 8.81, QED 0.56
Compound (SMILES): COc1cc(C(=S)N2CCC(C)CC2)ccc1O
InChIKey: IAROIMQWPVQUGD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.38, ALogP 2.81, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)/C=C/c3ccco3)c2C(=O)O)cc1
InChIKey: VMPSOGVIMUYKTH-CMDGGOBGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.4, ALogP 4.67, HBA 4, HBD 2, PSA 79.54, QED 0.65
Compound (SMILES): CCOc1cc(/C=C2\C(=O)N(CCc3ccc(OC)c(OC)c3)C(C)=C2C(=O)OC)ccc1O
InChIKey: CVTWAQIJVCIWJM-UYRXBGFRSA-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 467.52, ALogP 3.72, HBA 7, HBD 1, PSA 94.53, QED 0.44
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: PADTZIJWSMJYJO-AUWJEWJLSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS Activators of the Apaf-1 Pathway in Fluorescent format. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 406.8, ALogP 4.2, HBA 7, HBD 1, PSA 109.98, QED 0.46
Compound (SMILES): COc1ccc2ccccc2c1C1CC(=O)N2CN(C3CCCCC3)CSC2=C1C#N
InChIKey: AQXJFHKCXZSEEY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.58, ALogP 5.2, HBA 5, HBD 0, PSA 56.57, QED 0.67
Compound (SMILES): COc1cccc(-c2cc(NCc3cccs3)ncn2)c1
InChIKey: ZHFZIHWBPKDXAF-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.38, ALogP 3.83, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccc(F)cc2)cc1
InChIKey: XIXJFFXXLOPVMW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.46, ALogP 3.83, HBA 4, HBD 1, PSA 75.76, QED 0.73
Compound (SMILES): O=C(NNC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccc(O)cc1O
InChIKey: BYSNNXXAZZRVMN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.19, ALogP 2.04, HBA 6, HBD 4, PSA 128.87, QED 0.37
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]2c3cccc4c3c(cn4C)C[C@@H]21
InChIKey: WZHJKEUHNJHDLS-HARLFGEKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1
InChIKey: GFWRVVCDTLRWPK-KPKJPENVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.53, ALogP 5.74, HBA 5, HBD 1, PSA 82.06, QED 0.25
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4nc5ccccc5[nH]4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: SZKYXMGADDBVEG-YIZLEBNJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 619.7, ALogP 4.82, HBA 6, HBD 1, PSA 100.53, QED 0.26
Compound (SMILES): COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: KEXNDOFUIDXKHY-CYBMUJFWSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.36, ALogP 2.18, HBA 7, HBD 0, PSA 79.13, QED 0.71
Compound (SMILES): CC1CCc2c(nc3sc4c(c3c2N)CCCC4)C1
InChIKey: NHXKBWDWRQKPLQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 272.42, ALogP 3.88, HBA 3, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): O=C(NCCc1ccccc1)C(c1cccs1)N(C(=O)CCl)c1ccc(Cl)cc1
InChIKey: IMWYYSDFZCXBLG-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 447.39, ALogP 5.07, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): COc1cccc(C2CN(c3ccc(F)cc3F)N=C2c2cccs2)c1OC
InChIKey: SNKVZFKUZRZTKU-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.45, ALogP 5.05, HBA 5, HBD 0, PSA 34.06, QED 0.6
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(N(C)C)nc32)c1
InChIKey: HFJJOBFIUXXJOS-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.35, ALogP 1.31, HBA 7, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): CC[n+]1c(/C=C/C=C/N(C(C)=O)c2ccccc2)sc2cc(OC)ccc21.[I-]
InChIKey: CKIBMPYTKWLHSU-UHFFFAOYSA-M
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 379.51, ALogP 4.8, HBA 3, HBD 0, PSA 33.42, QED 0.46
Compound (SMILES): CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21
InChIKey: QPGGEKPRGVJKQB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.39, ALogP 2.98, HBA 3, HBD 0, PSA 26.79, QED 0.87
Compound (SMILES): Cn1ccnc1SCC(=O)Nc1ccc2nc(SCC(=O)NC3CC3)sc2c1
InChIKey: JUDTVKIVKQBWIR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 433.58, ALogP 3.13, HBA 8, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(N(C)Cc4ccco4)c3c2)cc1
InChIKey: MQJSHZZPRVCBLD-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.46, ALogP 4.23, HBA 5, HBD 0, PSA 62.47, QED 0.51