lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1
InChIKey: ZERSVPOQUZQCCP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.86, ALogP 2.26, HBA 7, HBD 1, PSA 111.24, QED 0.69
Compound (SMILES): COc1ccc(Br)cc1CN(C)CC(=O)NCCc1ccccc1.O=C(O)C(=O)O
InChIKey: PPHGOPFMXMBESH-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 391.31, ALogP 3.25, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CCN(CC)C(=O)c1ccc(S(=O)(=O)NCc2cccnc2)cc1
InChIKey: OPQKYCJNTVJFGG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.44, ALogP 2.04, HBA 4, HBD 1, PSA 79.37, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: DOILUTRTOPOIJI-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 4606.2 nM (pChEMBL 5.340000152587891)
Descriptors: MW 480.59, ALogP 4.96, HBA 5, HBD 0, PSA 66.4, QED 0.36
Compound (SMILES): COc1ccc(-c2c(C)nn3c(-c4ccccc4)cc(-c4ccccc4)nc23)cc1OC
InChIKey: DGIUJNYNMXRRMW-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 421.5, ALogP 6.06, HBA 5, HBD 0, PSA 48.65, QED 0.35
Compound (SMILES): CC(C)CNC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1.O=C(O)C(=O)O
InChIKey: KDXYSJVGYMEAEU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 406.28, ALogP 4.28, HBA 4, HBD 2, PSA 84.27, QED 0.53
Compound (SMILES): O=C(O)CCCn1cc(NC(=O)c2cc(F)c(F)cc2Cl)cn1
InChIKey: TYBYTSGQECJOHH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 343.72, ALogP 2.93, HBA 4, HBD 2, PSA 84.22, QED 0.79
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: OCJLBMKFYCWBAV-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 1129.6 nM (pChEMBL 5.949999809265137)
Descriptors: MW 461.57, ALogP 3.74, HBA 7, HBD 0, PSA 90.19, QED 0.46
Compound (SMILES): CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: XVHFHNPRRBIBRV-GXZJKXPFSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 677.76, ALogP 4.93, HBA 7, HBD 2, PSA 145.24, QED 0.24
Compound (SMILES): O=C(c1cccs1)N1CCCC(c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1
InChIKey: FJZOGJVVZMGERH-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 438.49, ALogP 3.2, HBA 8, HBD 1, PSA 97.03, QED 0.53
Compound (SMILES): CCc1ccccc1OCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: JLQJYWCGRRQPIV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.35, ALogP 3.04, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NC4CCCC4)c(=N)n3CCCn3ccnc3)c(=O)n2c1
InChIKey: RNJDVLJNFHIOHK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.53, ALogP 2.4, HBA 8, HBD 2, PSA 110.07, QED 0.44
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1CCCc1ccccc1
InChIKey: USPDKVPYKLGKGY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 467.6, ALogP 4.92, HBA 2, HBD 0, PSA 8.29, QED 0.24
Compound (SMILES): S=C(NCCCCN(Cc1ccc(Cl)cc1)c1ccc(Br)cn1)NCCCc1cnc[nH]1
InChIKey: ISTWZTLJICEOOO-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase N370S mutant in spleen homogenates of patient with Gaucher disease using resorufin-beta-D-glucopyranoside as substrate after 20 mins fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 535.94, ALogP 5.1, HBA 4, HBD 3, PSA 68.87, QED 0.22
Compound (SMILES): COc1ccc(C(=O)Cn2c(N)nc3ccccc32)cc1
InChIKey: JBKFSGHVUVRVBG-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 281.32, ALogP 2.51, HBA 5, HBD 1, PSA 70.14, QED 0.75
Compound (SMILES): CC(=O)/C(=C/N(C)C)C(=O)Nc1ccc(Cl)cc1Cl
InChIKey: WYNFAVOLHPRYAF-YFHOEESVSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.17, ALogP 2.97, HBA 3, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): CCCS(=O)(=O)N1CCN(Cc2ccc3c(c2)c2ccccc2n3CC)CC1.O=C(O)C(=O)O
InChIKey: OPZBHVYTXFOZKQ-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 399.56, ALogP 3.67, HBA 4, HBD 0, PSA 45.55, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1
InChIKey: ZARFLAJVKKSPON-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 513.64, ALogP 2.85, HBA 6, HBD 1, PSA 103.86, QED 0.52
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2cnn(Cc3ccc(F)cc3)c2)c1
InChIKey: OPBGENHAJDEULH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.37, ALogP 3.92, HBA 4, HBD 2, PSA 76.02, QED 0.68
Compound (SMILES): Cc1cccc(-n2ncc3c(NCCCN4CCCC4=O)ncnc32)c1
InChIKey: GERWPKCJMSBGJM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.43, ALogP 2.55, HBA 6, HBD 1, PSA 75.94, QED 0.69
Compound (SMILES): COc1ccc(C(=O)n2nnc3ccccc32)cc1OC
InChIKey: GCEWJBIDLIIRAB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.29, ALogP 2.14, HBA 6, HBD 0, PSA 66.24, QED 0.74
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2CCc1ccccc1
InChIKey: USIXZOLLUCSZLX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.41, ALogP 3.6, HBA 4, HBD 1, PSA 76.11, QED 0.92
Compound (SMILES): Cc1cc(C(=O)C(C)Sc2cccc[n+]2[O-])c(C)n1-c1ccc(Cl)cc1
InChIKey: VHWPNWBMMFUPHG-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 386.9, ALogP 4.74, HBA 4, HBD 0, PSA 48.94, QED 0.28
Compound (SMILES): O=C1C2CCCN2C(c2ccc(Cl)cc2)N1c1nccs1
InChIKey: QPCVGZYTVXPYST-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.82, ALogP 3.31, HBA 4, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): Cc1cccn2cc(-c3ccc(F)cc3)nc12
InChIKey: UDBRHPCMIXCPEW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 226.25, ALogP 3.45, HBA 2, HBD 0, PSA 17.3, QED 0.62
Compound (SMILES): COc1cccc(C2c3c(ncn(Cc4cccs4)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: ZHPMWHKMLRVWFG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 3480.8 nM (pChEMBL 5.460000038146973)
Descriptors: MW 451.55, ALogP 5.92, HBA 6, HBD 1, PSA 60.13, QED 0.36
Compound (SMILES): S=C(NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)NCCc1c[nH]cn1
InChIKey: IBNAIEPRPQHZLP-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase N370S mutant in spleen homogenates of patient with Gaucher disease using resorufin-beta-D-glucopyranoside as substrate after 20 mins fluorescence assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 542.33, ALogP 4.98, HBA 4, HBD 3, PSA 68.87, QED 0.25
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4ccc(C(C)(C)C)cc4)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: HKURLFXRQJSJSJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 5516.7 nM (pChEMBL 5.260000228881836)
Descriptors: MW 487.6, ALogP 7.1, HBA 5, HBD 1, PSA 60.13, QED 0.29
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccccc1)N1CCCCCC1
InChIKey: MOQZRFMUVRHAOX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 310.42, ALogP 1.76, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)CC(C)O1
InChIKey: CCLKPEPLGJOKKW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 471.54, ALogP 2.11, HBA 6, HBD 1, PSA 113.09, QED 0.65
Compound (SMILES): Oc1ccc(Cl)cc1C1=NNC(c2cccs2)C1
InChIKey: AHIZOMCHRPASHW-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 278.76, ALogP 3.55, HBA 4, HBD 2, PSA 44.62, QED 0.88
Compound (SMILES): COc1ccccc1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC2
InChIKey: HUQSCHCMTTYOIN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.44, ALogP 4.34, HBA 5, HBD 2, PSA 80.57, QED 0.69
Compound (SMILES): O=C1CCCC2=C1C1(CCCC1)N=C(Nc1nc3cc(Br)ccc3o1)N2
InChIKey: XTWKSQYQIHRCBC-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: qHTS Assay: Assay details and protocol: The primary assay monitored ATP depletion using Promega's KinaseGlo technology, where ATP levels are measured through luminescence generated from firefly luciferase, a bioluminescent ATP-dependent enzymes. ATP was held at 35 μM, near its reported KM value, and the KM for galactose was determined under the 1536-well assay conditions to be 50-100M (FIG. 1A). As well, the IC50 for a commercially available CD45 inhibitor (N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)pivalamide) was confirmed (previously found to inhibit GALK (FIG. 1B)). This was used as the positive control for the assay. The assay used 5 nM GALK and a 1 hr incubation time, which gave sufficient signal:background and stability for the HTS.
Measurement: IC50 = 7491.6 nM (pChEMBL 5.119999885559082)
Descriptors: MW 415.29, ALogP 4.28, HBA 6, HBD 2, PSA 79.52, QED 0.73
Compound (SMILES): N#C/C(=C(/O)c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIKey: MDHFVZWARGLKRX-GDNBJRDFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.73, ALogP 4.07, HBA 5, HBD 2, PSA 115.84, QED 0.32
Compound (SMILES): CCC1(CC)C(=O)NC(=O)N=C1NCCc1ccc(O)cc1
InChIKey: LQCYIDMRLLJZSQ-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 303.36, ALogP 1.98, HBA 4, HBD 3, PSA 90.79, QED 0.78
Compound (SMILES): CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1
InChIKey: NQHNLNLJPDMBFN-UHFFFAOYSA-O
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 483.67, ALogP 6.32, HBA 4, HBD 1, PSA 64.63, QED 0.17
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: GQDKTDCFSNXXCF-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.98, ALogP 4.46, HBA 5, HBD 0, PSA 66.4, QED 0.45
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4ccc(C#N)cc4)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: LNNPIRMXFWEEFS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 5516.7 nM (pChEMBL 5.260000228881836)
Descriptors: MW 456.51, ALogP 5.67, HBA 6, HBD 1, PSA 83.92, QED 0.37
Compound (SMILES): CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)NCC(c1ccco1)N1CCCCC1)C2=O
InChIKey: RNIRNQSBSOEUSI-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 444.58, ALogP 3.06, HBA 5, HBD 2, PSA 94.89, QED 0.66
Compound (SMILES): Cc1ccccc1OC(=O)Cn1c(C(F)(F)F)nc2ccccc21
InChIKey: WNJXTWOWTDQGNK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.3, ALogP 3.97, HBA 4, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): COc1ccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)cc1
InChIKey: JUJDGIXVODYHMM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.55, ALogP 3.72, HBA 8, HBD 0, PSA 69.48, QED 0.48
Compound (SMILES): O=C1CC(N2CCCCC2)C(=O)N1c1ccccc1
InChIKey: AOYLGAWEXWQMBZ-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 258.32, ALogP 1.8, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1
InChIKey: WDMJXGQJRZEAAS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 498.99, ALogP 5.2, HBA 8, HBD 1, PSA 91.41, QED 0.3
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccccc3)cc2)sc2nc3n(c(=O)c12)CCC3
InChIKey: WOQWZOVLUYFODG-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 417.49, ALogP 4.76, HBA 6, HBD 1, PSA 73.22, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)C(OC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2)cc1Cl
InChIKey: AUMDXFYDFZZDDG-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 430.8, ALogP 4.39, HBA 7, HBD 1, PSA 120.91, QED 0.33
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1
InChIKey: JTXAJEKAJALIJE-FYYLOGMGSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.9, ALogP 4.83, HBA 5, HBD 0, PSA 62.21, QED 0.56
Compound (SMILES): CCN(CC)CCCN(C(=O)c1ccco1)c1nc(-c2ccc(Cl)cc2)cs1.Cl
InChIKey: GVESMTVVFACQAX-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  45110 nM (pChEMBL 4.3460001945495605)
Descriptors: MW 417.96, ALogP 5.44, HBA 5, HBD 0, PSA 49.58, QED 0.47
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2
InChIKey: PIPAJLPNWZMYQA-WFVVYAPDSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.41, ALogP 2.08, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: KVDHVTQKKLVMJD-PBWFPOADSA-O
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.39, ALogP 3.09, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): CCOc1ccc(NC(=O)CCCN2C(S)=NC(C)(C)CC2C)cc1
InChIKey: DAHHWKHMNRPLBT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.53, ALogP 3.96, HBA 4, HBD 2, PSA 53.93, QED 0.72
Compound (SMILES): Cc1c(C(=O)NCC2COc3ccccc3O2)oc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc12
InChIKey: ZTOQBZKRTGMFIF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 498.6, ALogP 4.26, HBA 6, HBD 1, PSA 98.08, QED 0.55
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)Nc1ccc(F)cc1
InChIKey: OVDFVDLGCJKWCF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.28, ALogP 2.88, HBA 3, HBD 2, PSA 59.59, QED 0.91
Compound (SMILES): C[N+]1(CCC[N@+]2(C)C[C@H]3[C@H](C2)[C@H]2C=C[C@@H]3CC2)CCOCC1
InChIKey: JMKKOXFXRSJPNL-TWHPPBISSA-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 306.49, ALogP 2.14, HBA 1, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1
InChIKey: ONZQGBKDMUPOKX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 472.57, ALogP 4.01, HBA 6, HBD 0, PSA 83.47, QED 0.41
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: ADVNIXIJJUZLHD-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 494.6, ALogP 3.64, HBA 8, HBD 0, PSA 84.86, QED 0.43
Compound (SMILES): CCOCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)CC(C)C)nc2s1
InChIKey: JRSXGJQWXUFHMB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.54, ALogP 3.07, HBA 9, HBD 1, PSA 111.89, QED 0.37
Compound (SMILES): COc1cc(OC)c(Nc2c3c(nc4nc(-c5cccs5)nn24)CCCC3)cc1Cl
InChIKey: CTPBQUDIYZQTHB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.94, ALogP 5.15, HBA 8, HBD 1, PSA 73.57, QED 0.46
Compound (SMILES): Clc1ccc(-c2noc(CCCOc3ccccc3)n2)cc1
InChIKey: KOSUUJNKQCCUBR-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 314.77, ALogP 4.4, HBA 4, HBD 0, PSA 48.15, QED 0.63
Compound (SMILES): Cc1ccc(-c2nc3scc(CCNS(=O)(=O)c4ccc(C)c(C)c4)n3n2)cc1
InChIKey: UINIGQRUBKXTHM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.57, ALogP 3.9, HBA 6, HBD 1, PSA 76.36, QED 0.51
Compound (SMILES): C=CCNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2OC)n1
InChIKey: PYLUOPUVSPZRAE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 alpha Activity Measured in Biochemical System Using Microfluidics - 2063-06_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 316.32, ALogP 2.32, HBA 8, HBD 3, PSA 128.23, QED 0.4
Compound (SMILES): COc1cccc(NC(=O)c2ccc(-c3nc(COc4ccccc4)c(C)o3)cc2)c1
InChIKey: QHAWIJNOPZTBEV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 414.46, ALogP 5.49, HBA 5, HBD 1, PSA 73.59, QED 0.43
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc(-n3ccc4ccccc43)s2)C1
InChIKey: LDJAKIHUHDCGCN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.49, ALogP 4.11, HBA 5, HBD 0, PSA 51.54, QED 0.64
Compound (SMILES): O=C(CSc1nnnn1C1CC1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: VGEMWGVBXIGDFN-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  30760 nM (pChEMBL 4.51200008392334)
Descriptors: MW 360.44, ALogP 1.15, HBA 8, HBD 1, PSA 87.38, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CN2C(=O)CC(c3ccco3)Sc3ccccc32)cc1
InChIKey: XVDZRVSKRRKUDB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.51, ALogP 4.45, HBA 5, HBD 2, PSA 91.65, QED 0.62
Compound (SMILES): CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@H]4[C@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-FVXRFPEOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: UFJOIJZNUJPZFF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.52, ALogP 5.25, HBA 7, HBD 1, PSA 78.91, QED 0.41
Compound (SMILES): Cc1ccc(F)cc1NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIKey: ZHOYONDDWQXKAI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 425.41, ALogP 5.32, HBA 5, HBD 1, PSA 68.02, QED 0.33
Compound (SMILES): CC(=O)N1CCOc2cc(S(=O)(=O)NCc3ccc(C)cc3)c(Cl)cc21
InChIKey: KKRLYOYHHPPMJG-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 394.88, ALogP 2.87, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): CC(n1cc(C[C@H](N)C(=O)O)c2ccccc21)n1cc(C[C@H](N)C(=O)O)c2ccccc21
InChIKey: DETVQFQGSVEQBH-PMACEKPBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.5, ALogP 2.57, HBA 6, HBD 4, PSA 136.5, QED 0.34
Compound (SMILES): COc1ccc(CCNC(=O)[C@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1
InChIKey: VOZWTVJISAVWFI-QMTYFTJSSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 460.53, ALogP 2.96, HBA 4, HBD 2, PSA 94.74, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(C)cc2)cc1OC
InChIKey: SEUTUSVHLAHJLQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 441.51, ALogP 3.24, HBA 6, HBD 1, PSA 97.83, QED 0.58
Compound (SMILES): CCOc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)cc1
InChIKey: OAXPXVNFKSPKHV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.52, ALogP 5.03, HBA 5, HBD 1, PSA 56.15, QED 0.49
Compound (SMILES): COc1ccc(N2CCN(c3oc(/C=C/c4ccccc4OC)nc3C#N)CC2)cc1
InChIKey: LGVLWYWSMNENJP-KPKJPENVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.48, ALogP 4.06, HBA 7, HBD 0, PSA 74.76, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)CCCc2nnc3n(C(C)C)c(=O)c4sccc4n23)cc1Cl
InChIKey: BDEDLDDSHYFCBZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.96, ALogP 4.31, HBA 8, HBD 1, PSA 90.52, QED 0.44
Compound (SMILES): CC(C)OC(=O)c1cc2c(OC[C@@H](O)CNC(C)(C)C)cccc2[nH]1
InChIKey: SJYFDORQYYEJLB-ZDUSSCGKSA-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 348.44, ALogP 2.86, HBA 5, HBD 3, PSA 83.58, QED 0.67
Compound (SMILES): CCOc1ccc(Nc2c(S(=O)(=O)c3ccc(C)cc3)cnc3cc(OC)c(OC)cc23)cc1
InChIKey: KJMFPBXBHSOHKG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 478.57, ALogP 5.54, HBA 7, HBD 1, PSA 86.75, QED 0.36
Compound (SMILES): Cc1nn(CC(=O)N2CCN(c3ccccc3F)CC2)c(=O)c2cccn12
InChIKey: AUAOYXOPMJWDHJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.4, ALogP 1.29, HBA 6, HBD 0, PSA 62.85, QED 0.7
Compound (SMILES): O=C(COC(=O)CC1CC2CCC1C2)Nc1ccccc1Cl
InChIKey: ZMOMTSYVMWLGBA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 321.8, ALogP 3.65, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): Cc1ccc2[nH]c(CSc3nnc(NC(=O)COc4ccccc4F)s3)cc(=O)c2c1
InChIKey: NKGGBGVWHMOOPQ-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 456.52, ALogP 4.14, HBA 7, HBD 2, PSA 96.97, QED 0.32
Compound (SMILES): Cc1cccc(CNc2nc(-c3ccoc3)nc3ccccc23)c1
InChIKey: JVHUVQVECYYYSO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.38, ALogP 4.81, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3oc(-c4ccccc4C)nc3c2)cc1
InChIKey: YIEPAAZKTFOSOI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.4, ALogP 5.36, HBA 3, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)Cc2c(C)c3ccc(O)cc3oc2=O)cc1
InChIKey: YEAMNRZELPBGOV-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.37, ALogP 2.67, HBA 5, HBD 2, PSA 88.77, QED 0.69
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1
InChIKey: NMLBAKFZMUSKEG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.39, ALogP 3.28, HBA 5, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): Cc1cc(F)ccc1OC1C=CC(c2ccc3c(c2)OCO3)OC1CO
InChIKey: CBOKKADTZKMXAM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.37, ALogP 3.3, HBA 5, HBD 1, PSA 57.15, QED 0.85
Compound (SMILES): CN(C)Cc1ccccc1-c1nccc(N(C)C)n1
InChIKey: JLLCLFPJMLIDQM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 256.35, ALogP 2.27, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): N=C(N)SCCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: UMJUNUMSJDTYTM-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.4, ALogP 3.34, HBA 5, HBD 2, PSA 102.24, QED 0.35