lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(C(=O)O)ccc1C
InChIKey: CEXXBODPZONRKG-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 394.45, ALogP 3.98, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): OC(c1ccccc1)(c1ccc(Cl)cc1)C1CN2CCC1CC2
InChIKey: UNTIDFUYZYGXBI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.86, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CC(=O)Oc1c(C(=O)c2nnc(C)o2)c(=O)n(Cc2ccccc2)c2ccccc12
InChIKey: NXCJTIXIOJMSQY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.39, ALogP 2.9, HBA 8, HBD 0, PSA 104.29, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)CC1
InChIKey: RTEWWCFLEMCOCH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.34, ALogP 0.4, HBA 7, HBD 2, PSA 134.93, QED 0.62
Compound (SMILES): COc1ccccc1/C=C(\C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YGKQNEHQVHKXLF-JLHYYAGUSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 357.39, ALogP 1.89, HBA 5, HBD 2, PSA 122.28, QED 0.62
Compound (SMILES): O=C(CN1CCOc2ccccc21)NCc1ccc(F)cc1
InChIKey: DJDVPDRDTFFCDM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.33, ALogP 2.34, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): Cc1cc2ncn(-c3ncnc4sc5c(c34)CCC(C)C5)c2cc1C
InChIKey: UCZRDCLZOKSCSG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.48, ALogP 4.77, HBA 5, HBD 0, PSA 43.6, QED 0.5
Compound (SMILES): CCOC(=O)N1CCC(n2c(SCC(=O)Nc3ccccc3OC)nc3ccccc3c2=O)CC1
InChIKey: WTROAVBPRMRWBJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.59, ALogP 3.93, HBA 8, HBD 1, PSA 102.76, QED 0.39
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2/C=C/N(C)C)C1
InChIKey: FBYQWTUWWOQMNT-PKNBQFBNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 466.99, ALogP 3.52, HBA 6, HBD 1, PSA 95.75, QED 0.7
Compound (SMILES): COc1ccc(NC(=S)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1
InChIKey: IILLRBCLHJABSA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.53, ALogP 4.75, HBA 4, HBD 1, PSA 40.88, QED 0.58
Compound (SMILES): O=C(NCCc1cscn1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1
InChIKey: LOBRDKQXGOOQDJ-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 377.9, ALogP 2.89, HBA 4, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(NCc2cc(Br)cc(Br)c2O)cc1
InChIKey: VEDJTLWEPXNLFM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 519.24, ALogP 4.79, HBA 6, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)CSc2nncc(=O)n2N)no1
InChIKey: OWRVJDUYJACHDT-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 282.29, ALogP -0.62, HBA 9, HBD 2, PSA 128.93, QED 0.56
Compound (SMILES): Cn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: IPXAMLQDKOPQJT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 465.6, ALogP 1.61, HBA 8, HBD 0, PSA 97.63, QED 0.6
Compound (SMILES): CCc1cccc(CC)c1NC(=O)/C(=C/c1ccccc1)c1ccccc1
InChIKey: MGCQYWNPOGORCE-PTGBLXJZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.48, ALogP 5.99, HBA 1, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(Nc3ccccc3NC(=O)C(F)(F)F)n(CCC#N)n2)cc1
InChIKey: XDSCYCIUBNXBHV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.4, ALogP 4.72, HBA 6, HBD 2, PSA 91.97, QED 0.57
Compound (SMILES): COc1cccc(C(NC(C)=O)c2ccc3cccnc3c2O)c1
InChIKey: XNISVWUYQDHGJO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.36, ALogP 3.17, HBA 4, HBD 2, PSA 71.45, QED 0.77
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc2c(c1)OCCO2
InChIKey: ODYRURNGIVYLQG-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 = 100 nM (pChEMBL 7)
Descriptors: MW 369.42, ALogP 3.05, HBA 5, HBD 0, PSA 65.07, QED 0.73
Compound (SMILES): CN1CCc2nc3sc(C(=O)C45CC6CC(CC(C6)C4)C5)c(N)c3cc2C1
InChIKey: RQNZTTLPJUUBDM-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 381.55, ALogP 4.27, HBA 5, HBD 1, PSA 59.22, QED 0.79
Compound (SMILES): C=CCNC(=O)c1ccc(-c2nc(-c3ccccc3)cs2)cc1
InChIKey: IQEYRZRUHRUFEW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 320.42, ALogP 4.39, HBA 3, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): CC(C)c1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(C)CC3)C2=O)cc1
InChIKey: DGANBUKSSCOBGI-HMAPJEAMSA-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 392.5, ALogP 3.88, HBA 5, HBD 1, PSA 53.01, QED 0.8
Compound (SMILES): CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCC(=O)OC[C@@H]2O[C@H](C#Cc3ccccc3)C=C[C@@H]2Oc2ccc(C)cc2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: UJGURXYEIYHFIT-FXOSCKNMSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 780.91, ALogP 7.14, HBA 11, HBD 1, PSA 132.37, QED 0.04
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2F)sc2nc(-c3ccco3)ccc12
InChIKey: JOSKENMQKDTLKM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.38, ALogP 4.53, HBA 5, HBD 2, PSA 81.15, QED 0.57
Compound (SMILES): CCc1cc[n+](-c2[n-]c(=O)sc2C=O)cc1
InChIKey: RKZHGRODZLGXJQ-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 234.28, ALogP 0.72, HBA 3, HBD 0, PSA 52.12, QED 0.58
Compound (SMILES): CC(C)OCCCN=C(S)NNC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JQQDWCHKKRCDTL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.3, ALogP 3.33, HBA 3, HBD 3, PSA 62.72, QED 0.24
Compound (SMILES): COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIKey: KBSAUETWMISGCC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2alpha production from PGH2 preincubated for 5 mins before arachidonic acid addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.28, ALogP 2.49, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(c3cccnc3)C2=O)cc1
InChIKey: ROKQKIDRUDIHEA-ZROIWOOFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.42, ALogP 3.8, HBA 4, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): CCC(=NNc1ccnc2cc(Cl)ccc12)c1ccc(O)cc1
InChIKey: WOZNDRYNJWTXRL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2497]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 325.8, ALogP 4.82, HBA 4, HBD 2, PSA 57.51, QED 0.53
Compound (SMILES): COc1ccc(C2=NOC(Cn3c(=O)cc(C)c4ccccc43)C2)cc1
InChIKey: NTALSIXYBKTDRT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.4, ALogP 3.51, HBA 5, HBD 0, PSA 52.82, QED 0.72
Compound (SMILES): COc1ccc(CCN2C(=O)CC(NCc3ccc4c(c3)OCO4)C2=O)cc1OC
InChIKey: RABXTWXYUCXXKL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 412.44, ALogP 1.89, HBA 7, HBD 1, PSA 86.33, QED 0.66
Compound (SMILES): O=C(COc1ccc(F)cc1)NCC(c1ccc(Cl)cc1)N1CCCCC1
InChIKey: LREOAFFZVDTWAA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.89, ALogP 4.2, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CN(C)c1ccc(N/C=C/C(=O)C(F)(F)F)cc1
InChIKey: PPLDHCFIGYKLPS-BQYQJAHWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 258.24, ALogP 2.81, HBA 3, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): c1ccc(-n2ncc3c(N4CCN(CCOc5cccc6ccccc56)CC4)ncnc32)cc1
InChIKey: POBTVIGOTVJVKE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.55, ALogP 4.17, HBA 7, HBD 0, PSA 59.31, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(Nc2nnc3nc(C)cc(C)n23)cc1
InChIKey: VZCTWZVMWMLBBQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.35, ALogP 2.66, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): c1ccc(-c2csc(N3CCCCCC3)n2)cc1
InChIKey: JBSAJONOVKCGOQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.39, ALogP 4.19, HBA 3, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): COc1ccc2c(c1)C(=NO)c1cc(OC)ccc1-2
InChIKey: JXJWUGYSTWEARC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Tau ThS binding assay. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11380 nM (pChEMBL 4.940000057220459)
Descriptors: MW 255.27, ALogP 2.91, HBA 4, HBD 1, PSA 51.05, QED 0.57
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)NCc1ccccc1
InChIKey: OFJIRGSYJFNHRJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 284.38, ALogP 2.8, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): O=C(NC1CCCCCCC1)C1CCC(CNc2c(N3CCCC3)c(=O)c2=O)CC1
InChIKey: ISSGMQICSHXIPE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.58, ALogP 3.33, HBA 5, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): Cc1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5cc(C)ccc5C)CC4)nc32)cc1
InChIKey: RPUZVOGBSPSARV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 492.61, ALogP 3.47, HBA 8, HBD 1, PSA 114.1, QED 0.45
Compound (SMILES): CCCc1cc(C(=O)Nc2ccccc2C(=O)OC)no1
InChIKey: UJEVLSAGHRKPSP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.3, ALogP 2.67, HBA 5, HBD 1, PSA 81.43, QED 0.86
Compound (SMILES): COc1ccc(-c2cc3ccccc3n2CC(O)Cn2nc(C)cc2C)cc1
InChIKey: RFTKCCULWRMXMX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.47, ALogP 4.19, HBA 5, HBD 1, PSA 52.21, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)COC(=O)C(Nc2ccc(C(F)(F)F)cc2Cl)C(C)C)no1
InChIKey: LHAKKUYATKQKCW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.81, ALogP 4.27, HBA 6, HBD 2, PSA 93.46, QED 0.63
Compound (SMILES): O=C(NC1CCCC1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: YNSYZWBKMKMQRI-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 2523.7 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.7, ALogP 2.92, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): O=C(CN1CCCCC1)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21
InChIKey: XWDHDYOHHPDPOC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.52, ALogP 4.14, HBA 5, HBD 0, PSA 62.99, QED 0.57
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(OC)c1O
InChIKey: VACYNUSNVMZXRT-FNORWQNLSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.34, ALogP 3.52, HBA 6, HBD 1, PSA 98.9, QED 0.37
Compound (SMILES): Oc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)cc1
InChIKey: KHSKNUHXDDCAFX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.37, ALogP 3.62, HBA 7, HBD 2, PSA 80.91, QED 0.58
Compound (SMILES): CC(C)NC(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: MNXYJBFGWHOQHI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.2, ALogP 3.01, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=c1c(-c2cc(O)[nH]n2)c(O)c2ccccc2n1Cc1ccccc1
InChIKey: ZSCYWSLKDAZCJC-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 333.35, ALogP 2.85, HBA 5, HBD 3, PSA 91.14, QED 0.54
Compound (SMILES): Cc1nc(NNC(=O)c2ccc([N+](=O)[O-])cc2)cc(-c2ccccc2)n1
InChIKey: UDTRUZINELNTFF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.35, ALogP 3.12, HBA 6, HBD 2, PSA 110.05, QED 0.54
Compound (SMILES): CCOc1ccccc1NC(=O)CCCc1nc(O)c2ccccc2n1
InChIKey: JDXGMPSGXVAMEG-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 351.41, ALogP 3.7, HBA 5, HBD 2, PSA 84.34, QED 0.68
Compound (SMILES): CC(=O)N/N=C(\N)c1nonc1N
InChIKey: NWBWFHANBIXHQX-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 184.16, ALogP -1.59, HBA 6, HBD 3, PSA 132.42, QED 0.29
Compound (SMILES): COc1ccccc1C(=O)Nc1nnc(-c2ccc3c(c2)CCCC3)o1
InChIKey: XAIUCROIDCTUSI-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 349.39, ALogP 3.88, HBA 5, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): Clc1cc(Cl)c(OCc2nc(-c3ccccn3)no2)cc1Cl
InChIKey: XLNZVICEBHDPRL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.6, ALogP 4.67, HBA 5, HBD 0, PSA 61.04, QED 0.64
Compound (SMILES): CCOC(=O)C(=CN=C(N)Nc1nc2ccccc2o1)C(=O)OCC
InChIKey: SZJOONPVQRFTOM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.34, ALogP 1.56, HBA 7, HBD 2, PSA 129.04, QED 0.2
Compound (SMILES): COC(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2
InChIKey: QAWWXEBFFLOQGV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 320.37, ALogP 2.94, HBA 5, HBD 2, PSA 80.57, QED 0.91
Compound (SMILES): CC(Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: WSOFZTPROZAPPA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 284.31, ALogP 2.96, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CCOC(=O)c1nc(C(=O)OCC)c(N)[nH]1
InChIKey: QWCGZDVIVAHGRP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 227.22, ALogP 0.35, HBA 6, HBD 2, PSA 107.3, QED 0.72
Compound (SMILES): C/C(NCCN1CCOCC1)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: BSSMLAMHCIEADU-FYWRMAATSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 0.59, HBA 6, HBD 2, PSA 90.98, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)CSCC(=O)N(c2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2ccc(O)c(O)c2)no1
InChIKey: QDJSDTQFLDOIIG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 570.64, ALogP 4.43, HBA 8, HBD 4, PSA 145, QED 0.26
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1
InChIKey: FWZCFIVYLZQAHN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.41, ALogP 3.25, HBA 7, HBD 0, PSA 86.28, QED 0.47
Compound (SMILES): O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: VNXJNCFVOKEOAX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.3, ALogP 2.25, HBA 5, HBD 0, PSA 70.83, QED 0.79
Compound (SMILES): O=C1NC(c2ccc3c(c2)OCO3)Oc2ccccc21
InChIKey: DNTFENGPQCZHEO-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 269.26, ALogP 2.24, HBA 4, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): COc1cccc(CNC(C)C(=O)Nc2ccc3c(c2)OCCO3)c1.O=C(O)C(=O)O
InChIKey: RPOOZJYNHXCCSS-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.4, ALogP 2.58, HBA 5, HBD 2, PSA 68.82, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(C)=O)cc2N(C(C)=O)C(C)=O)cc1
InChIKey: DPTJVRNGHTYUQA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 395.39, ALogP 0.95, HBA 9, HBD 0, PSA 124.87, QED 0.69
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2CC)c1
InChIKey: CKXCRGYGHGMRQK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.53, ALogP 3.78, HBA 8, HBD 1, PSA 95.34, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(C(CNC(=O)C(=O)NCc2ccc(F)cc2)c2cccnc2)CC1
InChIKey: QOAYUAYTLUXZFG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.57, ALogP 2.53, HBA 6, HBD 2, PSA 86.8, QED 0.47
Compound (SMILES): Cc1cc(C=O)c(C)n1-c1cccc(C(=O)O)c1
InChIKey: NSUJXPAWDKAXDQ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 243.26, ALogP 2.6, HBA 3, HBD 1, PSA 59.3, QED 0.84
Compound (SMILES): Cc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1.Cl.O
InChIKey: KHAVNFFOGSIGKS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.5, ALogP 2.32, HBA 4, HBD 0, PSA 47.1, QED 0.57
Compound (SMILES): Clc1ccc(Cl)c(-c2nc(-c3ccncc3)no2)c1
InChIKey: DFDLDCDDFJTFJP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 292.12, ALogP 4.11, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): Oc1nc(-c2ccc(Cl)cc2)n2ccncc12
InChIKey: CZXOTPOILLIPIT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 245.67, ALogP 2.76, HBA 4, HBD 1, PSA 50.42, QED 0.72
Compound (SMILES): COC(=O)c1[nH]nc2c1C(=O)N(Cc1ccccc1)C2=O
InChIKey: OCABSUZPAMPUGH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.26, ALogP 0.99, HBA 5, HBD 1, PSA 92.36, QED 0.67
Compound (SMILES): Clc1ccccc1-c1nnc2sc(-c3ccccn3)nn12
InChIKey: QFEZYJCWAAOWQB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.77, ALogP 3.57, HBA 6, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): OC(CNCCc1ccc(C(F)(F)F)cc1)COc1cccc2ccccc12
InChIKey: YZGTUSIIFSUYJX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.42, ALogP 4.43, HBA 3, HBD 2, PSA 41.49, QED 0.56
Compound (SMILES): CCCCCCC(=O)NN/C=C1/C(=O)NC(=S)N(C2CC2)C1=O
InChIKey: SOJQPAFXMIPSOX-LUAWRHEFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.43, ALogP 0.87, HBA 5, HBD 3, PSA 90.54, QED 0.2
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)cc2)o1)Nc1cccc(O)c1
InChIKey: BHCRGKIOVXQTRJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 343.36, ALogP 2.88, HBA 7, HBD 3, PSA 108.48, QED 0.61
Compound (SMILES): Cl.Cl.Fc1ccc(-c2nc3n(c2-c2ccncc2)CCS3)cc1
InChIKey: GQQCNUNCYVXBTF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 297.36, ALogP 3.86, HBA 4, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): COc1ccccc1-c1cc(-n2ccnc2)ncn1
InChIKey: RJLVJOLVJROLHY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 252.28, ALogP 2.34, HBA 5, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): COc1ccc(N2CCN(C(S)=Nc3cc(C)cc(C)c3)CC2)cc1
InChIKey: MHAPSBFWPUIDIU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.51, ALogP 4.05, HBA 3, HBD 1, PSA 28.07, QED 0.51
Compound (SMILES): C[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccn2)cs1
InChIKey: JXRWQOHNAGXYAP-LBPRGKRZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  16282 nM (pChEMBL 4.788000106811523)
Descriptors: MW 352.42, ALogP 2.96, HBA 5, HBD 2, PSA 83.98, QED 0.74
Compound (SMILES): CN=C(S)NNC(=O)c1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O
InChIKey: QREDPXWJCSSHOE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 385.28, ALogP 2.35, HBA 4, HBD 3, PSA 75.49, QED 0.33
Compound (SMILES): Nc1nnc(SCCOc2ccc(Br)cc2)s1
InChIKey: FZSQAOHADYIBBJ-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 332.25, ALogP 3.05, HBA 6, HBD 1, PSA 61.03, QED 0.67
Compound (SMILES): Cn1c(=O)cc(SCC(=O)NCC2CCCO2)c2ccc(Cl)cc21
InChIKey: ZDGGGOVBOJHAER-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.87, ALogP 2.58, HBA 5, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C3C(C[C@H](O)C21C)C1(C)CC[C@@H](O)CC1C[C@H]3O.[Na+]
InChIKey: JAJWGJBVLPIOOH-YTSJWJHXSA-M
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 515.71, ALogP 2.37, HBA 6, HBD 5, PSA 144.16, QED 0.33
Compound (SMILES): COc1ccc(C(CNC(=O)COc2cc(C)c(Cl)c(C)c2)N2CCCCC2)cc1
InChIKey: MGDLHFQNAXZSDE-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 430.98, ALogP 4.69, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): N#C/C(=C\c1ccc(C(=O)O)cc1)c1nc(O)c2c3c(sc2n1)CCCC3
InChIKey: NIONGLZUINJAFB-UKTHLTGXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.43, ALogP 4.04, HBA 6, HBD 2, PSA 107.1, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(N)c(-c3ccccc3)c(O)n2)cc1
InChIKey: MJNDCAXUANZITC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  9878 nM (pChEMBL 5.005000114440918)
Descriptors: MW 382.45, ALogP 3.17, HBA 7, HBD 3, PSA 110.36, QED 0.44
Compound (SMILES): CCCNCC1C(Oc2ccc(Cl)cc2Cl)C(=O)N1c1cccc(C)c1C.Cl
InChIKey: PMRDBWNSCWMYHT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.34, ALogP 4.77, HBA 3, HBD 1, PSA 41.57, QED 0.53