lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)c(CN(C)C)c32)cc1
InChIKey: WPTJAOOOLOMCIQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.4, ALogP 3.92, HBA 5, HBD 1, PSA 71.54, QED 0.58
Compound (SMILES): COc1cccc(CSc2nc3ccccc3[nH]2)c1
InChIKey: LAWRJWNPRQNQIW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.36, ALogP 3.86, HBA 3, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)Cc1ccccc1
InChIKey: MMTCWPHIHVTXLQ-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 335.41, ALogP 3.72, HBA 4, HBD 0, PSA 59.23, QED 0.69
Compound (SMILES): N#CC1=C(SCC(=O)c2cc3ccccc3oc2=O)NC(=O)C(C#N)C12CCCC2
InChIKey: HSYQDFBBIQXQIR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.46, ALogP 3.27, HBA 7, HBD 1, PSA 123.96, QED 0.6
Compound (SMILES): CCC(=O)C1=C(c2cccc(OC)c2)N(C(=O)CC)n2c(nnc2C2CCCCC2)S1
InChIKey: UAIKPQWVURFPSH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 440.57, ALogP 4.66, HBA 7, HBD 0, PSA 77.32, QED 0.65
Compound (SMILES): CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCC(C)c4ccccc4)CC3)s2)cc1
InChIKey: PWLCFUUHIYXWDM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 544.73, ALogP 5.48, HBA 8, HBD 2, PSA 84.31, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)c2cc(C(C)=O)n3ccccc23)cc1Cl
InChIKey: YOPXPOBPFQRDLW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.78, ALogP 4.06, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1
InChIKey: VGQDMFHKWQZWEW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.49, ALogP 3.15, HBA 6, HBD 1, PSA 105.4, QED 0.79
Compound (SMILES): CCCCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1C1CCCCCC1
InChIKey: NHUPHSLWTIFEJA-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 393.53, ALogP 4.88, HBA 5, HBD 0, PSA 56.89, QED 0.35
Compound (SMILES): COc1ccc(-c2noc(Cc3ccc(Cl)cc3)n2)cc1OC
InChIKey: MNHQVSWQTIPJII-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.77, ALogP 4, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): Cn1c(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc2c(O)nc3ccccc3c21
InChIKey: XFNSRFBWAHYTEY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.9, ALogP 4.05, HBA 5, HBD 1, PSA 61.6, QED 0.53
Compound (SMILES): CCOc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccc(OC)c(OC)c3)c2N)cc1
InChIKey: MKIQXWPGKZFXOY-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 468.51, ALogP 1.89, HBA 9, HBD 3, PSA 142.62, QED 0.39
Compound (SMILES): Cc1nc(-c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cs1
InChIKey: PABUJIFMWKHIDG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.48, ALogP 3.54, HBA 4, HBD 0, PSA 50.27, QED 0.86
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)Nc1ccc(C(F)(F)F)cc1)C1CCN2CC1
InChIKey: QJXQRSLDTKNHBY-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 418.44, ALogP 4.4, HBA 5, HBD 1, PSA 69.02, QED 0.75
Compound (SMILES): CCCCn1c(S)nnc1-c1csc2c1CCCC2
InChIKey: SVWIIRUCJGMRDH-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 293.46, ALogP 3.97, HBA 5, HBD 1, PSA 30.71, QED 0.86
Compound (SMILES): O=C(N=C(NC(=O)c1ccccc1)Nc1nc2ccccc2o1)c1ccccc1
InChIKey: IPXCLVGMBFZCFD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 384.39, ALogP 3.87, HBA 4, HBD 2, PSA 96.59, QED 0.41
Compound (SMILES): Cc1cc(Nc2cccc(C(F)(F)F)c2)nc2ccc(NC(=O)c3cccc(Cl)c3)cc12
InChIKey: QQCLTLOMVJWKJT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.87, ALogP 7.21, HBA 3, HBD 2, PSA 54.02, QED 0.34
Compound (SMILES): COc1cccc(-c2nc(CCl)cs2)c1OC.Cl
InChIKey: XYBYZLRALICDFT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.75, ALogP 3.57, HBA 4, HBD 0, PSA 31.35, QED 0.8
Compound (SMILES): O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O)NCc1ccccc1
InChIKey: QDZVCLORNANEKT-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 446.51, ALogP 2.73, HBA 7, HBD 3, PSA 121.8, QED 0.46
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3cccc(NS(C)(=O)=O)c3)n2)c1
InChIKey: PXSUXVMSRROECL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.46, ALogP 3.44, HBA 5, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): S=C(NCC1CCCO1)Nc1ccc(Cl)cc1Cl
InChIKey: RMFBUUYGUMPGRO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.23, ALogP 3.46, HBA 2, HBD 2, PSA 33.29, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)NCCSc2c(C)[nH]c3ccccc23)cc1[N+](=O)[O-]
InChIKey: AGMGENGONYQXHT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.45, ALogP 4.22, HBA 4, HBD 2, PSA 88.03, QED 0.29
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCc1nc(-c2ccccc2)no1
InChIKey: WITLEAROQNPIFK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 361.4, ALogP 3.75, HBA 5, HBD 0, PSA 76.3, QED 0.47
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)NCCN3CCCCC3C)n2)cc1
InChIKey: XWKUCTDWHUFMIF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.48, ALogP 2.21, HBA 5, HBD 1, PSA 67.23, QED 0.85
Compound (SMILES): CCCCn1cc[n+](C2=C([N-]S(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)c1
InChIKey: ZARDQFVCGYZNMP-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 469.95, ALogP 4.24, HBA 5, HBD 0, PSA 91.19, QED 0.48
Compound (SMILES): C/C=C1\C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCC1C(C)C(OC(=O)CC2C(C(=O)OC)=COC(OC3OC(CO)C(O)C(O)C3O)/C2=C\C)CC1C(CO)CO
InChIKey: QGVKUNWDVOEJOC-ONARIXCTSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 976.97, ALogP -3.32, HBA 24, HBD 10, PSA 362.88, QED 0.04
Compound (SMILES): COc1ccc(-c2ccc(NCCC3=CCCCC3)nn2)cc1OC
InChIKey: XYLYYKRTFIOHRU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.44, ALogP 4.46, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): Cn1c(/C=C/c2ccc(Cl)cc2)nc2ccccc2c1=O
InChIKey: SAEYFBSGAQMXOW-DHZHZOJOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.76, ALogP 3.76, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): COc1ccc2c(c1)OCC(Cc1ccc(OC)c(OC)c1)C2=O
InChIKey: ZRSCGBGNKZDPOF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.36, ALogP 3.15, HBA 5, HBD 0, PSA 53.99, QED 0.84
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc(Br)cc3)o2)o1
InChIKey: LDPHYYSRZOMQRU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.13, ALogP 4.07, HBA 4, HBD 0, PSA 52.06, QED 0.72
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN3CCCC3)c3ccc4c(c3)OCO4)c(OC)cc(OC)c12
InChIKey: DFOQIPDEMBIDFU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 507.63, ALogP 5.89, HBA 7, HBD 0, PSA 70.37, QED 0.24
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc(CS(=O)(=O)Cc3ccccc3C)o2)C1
InChIKey: YKTXRAXTPNVEFO-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 433.53, ALogP 3.12, HBA 6, HBD 0, PSA 93.89, QED 0.62
Compound (SMILES): Ic1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: VHLWXEPQCNQPNC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 508.45, ALogP 5.68, HBA 2, HBD 1, PSA 15.27, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: FRINEQRALXNDGK-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 418.41, ALogP 3.93, HBA 6, HBD 1, PSA 115.61, QED 0.27
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)s1)Nc1ccnc2ccccc12
InChIKey: GNSPUMPBYJIQBG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 379.47, ALogP 3.88, HBA 7, HBD 1, PSA 80.66, QED 0.53
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(C3CCCCC3)C=C2C1=O
InChIKey: QPVHGNAJUOZGEX-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 = 561 nM (pChEMBL 6.25)
Descriptors: MW 427.5, ALogP 3.15, HBA 7, HBD 0, PSA 89.98, QED 0.48
Compound (SMILES): CCCCCN1C(C(=O)c2ccccc2)=C(OC(=O)CC)c2ccccc2S1(=O)=O
InChIKey: ZLXHZGOPLJVBHU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.52, ALogP 4.39, HBA 5, HBD 0, PSA 80.75, QED 0.35
Compound (SMILES): Cc1ccc(-n2c(=O)[nH]c(=O)n([C@H](C(N)=O)C(C)C)c2=O)cc1
InChIKey: FIJCIKDWTMFFEH-NSHDSACASA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.33, ALogP -0.32, HBA 6, HBD 2, PSA 119.95, QED 0.8
Compound (SMILES): c1csc(C2C3=C(Nc4ncnn42)c2ccccc2OC3)c1
InChIKey: TXVAHHFZOAPEOR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 308.37, ALogP 3.16, HBA 6, HBD 1, PSA 51.97, QED 0.75
Compound (SMILES): O=S(=O)(NC(=S)NC1CCCCC1)c1ccc(Cl)cc1
InChIKey: QEYZDTFILPJYQT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.88, ALogP 2.83, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)ccc1C
InChIKey: ZPSCCHYODBXWGI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 487.6, ALogP 3.75, HBA 5, HBD 2, PSA 112.65, QED 0.53
Compound (SMILES): CCN1C(=O)/C(=C/c2cnn(CC)c2C)SC1=S
InChIKey: IHZVPVWUBQWMET-POHAHGRESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 281.41, ALogP 2.43, HBA 5, HBD 0, PSA 38.13, QED 0.63
Compound (SMILES): CC(C)Oc1ccc(Cc2nnc(S)n2Cc2ccccc2)cc1Cl
InChIKey: FICOJZFXPZKVKH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.91, ALogP 4.65, HBA 5, HBD 1, PSA 39.94, QED 0.64
Compound (SMILES): C1CC(CN2CCOCC2)CN(c2nc3nonc3nc2N2CCSCC2)C1
InChIKey: OBRWYNLUKOGFQF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 405.53, ALogP 1.11, HBA 10, HBD 0, PSA 83.65, QED 0.74
Compound (SMILES): Nc1cc(O)nc(SCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)n1
InChIKey: GHOKEKSXGIVOSX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.93, ALogP 4.3, HBA 7, HBD 3, PSA 101.13, QED 0.4
Compound (SMILES): Cc1ccc2oc(-c3ccco3)nc2c1
InChIKey: MXIKTLQNGRXWBZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 199.21, ALogP 3.4, HBA 3, HBD 0, PSA 39.17, QED 0.6
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cccc(F)c4)CC3)cc21
InChIKey: HASPBBZZYQNEOX-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8610 nM (pChEMBL 5.065000057220459)
Descriptors: MW 500.53, ALogP 2.83, HBA 6, HBD 2, PSA 94.88, QED 0.53
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccco2)c1
InChIKey: SHQIYEVJRFFDMJ-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 478.53, ALogP 3.73, HBA 9, HBD 1, PSA 100.64, QED 0.36
Compound (SMILES): CCOc1ccc(NC(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)cc1
InChIKey: MSKCFCIHTYJLFT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.44, ALogP 3.89, HBA 4, HBD 1, PSA 71.53, QED 0.7
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2cc(C)n(Cc3ccc(Cl)cc3)n2)no1
InChIKey: TYBBHDPTXSRXQF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 422.87, ALogP 4.81, HBA 6, HBD 1, PSA 82.18, QED 0.48
Compound (SMILES): CCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccc(C)cc5s4)nn23)cc1
InChIKey: YJCBZEIJYAHPTN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 476.59, ALogP 4.84, HBA 9, HBD 1, PSA 94.3, QED 0.34
Compound (SMILES): CC(=O)OC1COC(OC2C(O)C(C)OC(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(=O)O)CCC56C)C4(C)CO)OCC(O)C3O)C2O)C(O)C1OC(C)=O
InChIKey: YWTUZIXCNQDLDQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for neuropeptide Y receptor Y1 (NPY-Y1): Cell-based high throughput assay to measure NPY-Y2 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 793, 1040, 1255, 1254 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 967.16, ALogP 3.13, HBA 17, HBD 7, PSA 266.66, QED 0.09
Compound (SMILES): O=c1oc2ccccc2cc1-c1csc(Cc2nc(-c3ccc(Br)cc3)cs2)n1
InChIKey: UUEKSHWSDHDHAV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 481.4, ALogP 6.39, HBA 6, HBD 0, PSA 55.99, QED 0.28
Compound (SMILES): N[C@@H](CC1=CS(=O)(=O)c2ccc(Cl)cc21)C(=O)O
InChIKey: BYRLQEFCIXICQZ-VIFPVBQESA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.72, ALogP 1.27, HBA 4, HBD 2, PSA 97.46, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccc2c(c1)OCO2
InChIKey: GZGQEEBZWHJLRO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.81, ALogP 4.86, HBA 4, HBD 2, PSA 76.24, QED 0.52
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2C)c1
InChIKey: ZXNGTFLPSMUGJA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 483.62, ALogP 4.46, HBA 8, HBD 0, PSA 94.12, QED 0.32
Compound (SMILES): CC1(C)NC(=O)N(CCCCOc2cccc(C(F)(F)F)c2)C1=O
InChIKey: MILCAQNWUBTJFG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.33, ALogP 3.19, HBA 3, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): COc1cc(C2C3=C(O)CC(c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc(OC)c1OC
InChIKey: YDUIKULFHHFVTE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 488.54, ALogP 5.88, HBA 7, HBD 1, PSA 93.73, QED 0.48
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1c[nH]c2ccccc12)Nc1ccccc1F
InChIKey: RGWXOOUKPFSWNH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.52, ALogP 3.78, HBA 7, HBD 2, PSA 105.56, QED 0.27
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCCCC(Sc2nnc(-c3ccc4c(c3)OCO4)o2)C1=O
InChIKey: GVMQVAYHFJDREY-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.92, ALogP 4.43, HBA 8, HBD 0, PSA 94.76, QED 0.52
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)CSc2ccc3c(c2)OCCO3)c(=O)n(C)c1=O
InChIKey: JVKOWQUBCRORPV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.48, ALogP 1.53, HBA 9, HBD 1, PSA 105.55, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)N3CCOCC3)nn2)cc1
InChIKey: YKECZQTUHAQEBE-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 345.42, ALogP 2.1, HBA 6, HBD 0, PSA 64.55, QED 0.77
Compound (SMILES): N#Cc1c(NC(=O)CSc2ncnc3sccc23)oc(-c2ccco2)c1-c1ccco1
InChIKey: ORWHTYLDPAUTTC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.49, ALogP 5.41, HBA 9, HBD 1, PSA 118.09, QED 0.27
Compound (SMILES): C=CCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(O)c(OC)c1
InChIKey: OPINVLDTIRJDKO-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 363.37, ALogP 3.24, HBA 5, HBD 1, PSA 79.98, QED 0.72
Compound (SMILES): COC(=O)c1cc2nc(-c3ccccc3)cc(C)n2n1
InChIKey: QPCZVFDRLFBYKQ-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 267.29, ALogP 2.49, HBA 5, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): Cc1cc(OCC(=O)NCc2nc(-c3ccccc3)no2)c(C)cc1Br
InChIKey: CGHNEEYIZRSWBG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.28, ALogP 3.81, HBA 5, HBD 1, PSA 77.25, QED 0.66
Compound (SMILES): CN(c1ccccc1)c1nc(-n2ccnc2)nc(-n2ccnc2)n1
InChIKey: SAZPNQSUEPKYMD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 318.34, ALogP 2.01, HBA 8, HBD 0, PSA 77.55, QED 0.57
Compound (SMILES): Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1CCCN1CCOCC1
InChIKey: HLELAZYVDOWEMG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.53, ALogP 2.96, HBA 7, HBD 2, PSA 98.3, QED 0.44
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(C)c(F)c4F)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: LCNZCPVCFOQWCP-IQVNUPNUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 629.68, ALogP 5.53, HBA 5, HBD 0, PSA 71.85, QED 0.25
Compound (SMILES): CC(C)CC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl
InChIKey: DADQRQISLBVNMC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.8, ALogP 4.06, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CN(Cc1ccco1)c1ncnc2ccc(-c3ccccc3C(F)(F)F)cc12
InChIKey: IUXZVUOWTSAGQG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 383.37, ALogP 5.55, HBA 4, HBD 0, PSA 42.16, QED 0.46
Compound (SMILES): COCCN1CCC(CNCc2cn(-c3cc(C)ccc3C)nc2-c2ccccc2)C1
InChIKey: BPOGDFBKCQFMJQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.59, ALogP 4.21, HBA 5, HBD 1, PSA 42.32, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1
InChIKey: UOKAEZHXFOZPJF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 568.64, ALogP 4.26, HBA 9, HBD 2, PSA 164.5, QED 0.23
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC)C3)c1
InChIKey: YTDDFCANVWCPRB-QRIPLOBPSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 384.44, ALogP 1.56, HBA 5, HBD 2, PSA 114.09, QED 0.75
Compound (SMILES): CC(C)c1ccc(NC(=O)COC(=O)[C@H](CCC(N)=O)NC(=O)c2ccc(F)cc2)cc1
InChIKey: QCJDCANTTOGKPW-IBGZPJMESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 443.48, ALogP 2.49, HBA 5, HBD 3, PSA 127.59, QED 0.49
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(-c3ccc(C)cc3)cs2)c1C(F)(F)F
InChIKey: BPRVRGSZIRVGIP-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 381.38, ALogP 4.5, HBA 6, HBD 0, PSA 57.01, QED 0.62
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])c(NCCC2=CCCCC2)c([N+](=O)[O-])c1
InChIKey: MRRYUBVKSSVFLN-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  72820 nM (pChEMBL 4.138000011444092)
Descriptors: MW 335.32, ALogP 3.5, HBA 6, HBD 2, PSA 135.61, QED 0.44
Compound (SMILES): CCCCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: YNXOANJOXGHSBS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.5, ALogP 2.26, HBA 7, HBD 0, PSA 65.06, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n(Cc3ccccn3)cc2n(C)c1=O
InChIKey: NBPHNRZLNYAVGM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 346.39, ALogP 2.15, HBA 6, HBD 0, PSA 61.82, QED 0.57
Compound (SMILES): O/C(=C\c1nc2ccccc2nc1/C=C(\O)c1ccccc1)c1ccccc1
InChIKey: ISVBYKIJCLSXCY-MPKYGIEOSA-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 = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 366.42, ALogP 5.74, HBA 4, HBD 2, PSA 66.24, QED 0.45
Compound (SMILES): Cc1ccc(C)c(Cn2c(=O)n(-c3ccc(CC(=O)NCc4ccco4)cc3)c(=O)c3sccc32)c1
InChIKey: NKQUVGZOVJDZAJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 499.59, ALogP 4.33, HBA 7, HBD 1, PSA 86.24, QED 0.36
Compound (SMILES): Sc1nnc(Nc2ccccc2Cl)s1
InChIKey: DXNZMIGMBVWIRQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 243.74, ALogP 3.22, HBA 5, HBD 2, PSA 37.81, QED 0.8
Compound (SMILES): COc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1
InChIKey: RRVDRGGMJTTZLJ-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 19810 nM (pChEMBL 4.699999809265137)
Descriptors: MW 508.58, ALogP 5.48, HBA 6, HBD 1, PSA 97.02, QED 0.32
Compound (SMILES): COc1ccccc1C(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)s1
InChIKey: MALCTERJIQRJDN-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 11272.8 nM (pChEMBL 4.949999809265137)
Descriptors: MW 490.57, ALogP 5.43, HBA 8, HBD 2, PSA 106.35, QED 0.23
Compound (SMILES): O=C(O)CCc1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: OCMFSQMNSIPSJS-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P59768
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 316.27, ALogP 2.03, HBA 6, HBD 4, PSA 128.2, QED 0.43
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)Nc4ccc(N(C)C)cc4)cc3)ccc12
InChIKey: DIMHLSKVSXQPMD-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 22060 nM (pChEMBL 4.659999847412109)
Descriptors: MW 486.52, ALogP 4.54, HBA 7, HBD 1, PSA 98.08, QED 0.29
Compound (SMILES): COc1cc(C(=O)N2CCCN(c3nc4cc(C)ccc4cc3C#N)CC2)cc(OC)c1OC
InChIKey: SIMKLDFYMJOQMU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.53, ALogP 3.79, HBA 7, HBD 0, PSA 87.92, QED 0.57
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NC(c2ccccc2)c2ccccc2)c1
InChIKey: YWOOXOMNPREAPY-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 386.44, ALogP 6.19, HBA 1, HBD 2, PSA 24.39, QED 0.31
Compound (SMILES): Cc1ccc(-c2cnc(N)n2C)cc1C
InChIKey: UKZVQTXBNUIHDK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 201.27, ALogP 2.29, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): Cc1ccc(N2C(=O)C3C4C=CC(CN=C(S)Nc5ccc(Cl)cc5)(O4)C3C2=O)cc1
InChIKey: WZOZJSHHCQGURG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.95, ALogP 3.86, HBA 4, HBD 2, PSA 71, QED 0.24