lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(SCC(=O)Nc2ccc(F)cc2)c(C#N)c(C)c1CC(=O)c1ccc(Br)cc1
InChIKey: JMAFOPUOSLOMFZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 512.4, ALogP 5.63, HBA 5, HBD 1, PSA 82.85, QED 0.33
Compound (SMILES): CC1CCN(C(=S)NC(=O)c2ccco2)CC1
InChIKey: LAZAFFWMQHRUGW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 252.34, ALogP 2.03, HBA 3, HBD 1, PSA 45.48, QED 0.78
Compound (SMILES): O=C(CCCC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: XGVCVYCIQUITEF-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 288.29, ALogP 4.2, HBA 2, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): COc1ccc(-n2ncc3c(NCCN4CCOCC4)ncnc32)cc1
InChIKey: QHEAREBENILWNA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.41, ALogP 1.57, HBA 8, HBD 1, PSA 77.33, QED 0.72
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)C(C)Oc3ccccc3)ccc21
InChIKey: XFOPMBWNWDGTCG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.44, ALogP 5.22, HBA 3, HBD 1, PSA 43.26, QED 0.53
Compound (SMILES): CCCCc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1
InChIKey: AHLXBWQTVFQTKB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.52, ALogP 3.94, HBA 3, HBD 1, PSA 31.4, QED 0.82
Compound (SMILES): O=C(O)CCC(N=C(S)Nc1ccccc1)C(=O)O
InChIKey: BKDFTHVYEAKALU-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 = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.32, ALogP 1.7, HBA 3, HBD 4, PSA 98.99, QED 0.36
Compound (SMILES): Cc1cccc(N=C(S)N2CC3CC(C2)c2cccc(=O)n2C3)c1C
InChIKey: PFIFUPREXYRZHG-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 353.49, ALogP 3.5, HBA 3, HBD 1, PSA 37.6, QED 0.48
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1
InChIKey: HXHSHWODERBECC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 2013 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.42, ALogP 3.97, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccccc2F)CC1
InChIKey: UPVARWBUHFZDEM-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 447.53, ALogP 2.34, HBA 5, HBD 0, PSA 70.16, QED 0.68
Compound (SMILES): COc1ccccc1-n1nnnc1SCC(=O)Nc1cc(C)on1
InChIKey: AHSBTNFXEGYPFK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.37, ALogP 1.7, HBA 9, HBD 1, PSA 107.96, QED 0.67
Compound (SMILES): CC1(C)CCc2nc(SCc3ccccc3)c(C#N)cc2C1
InChIKey: SEFWOOOGFLQWMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 308.45, ALogP 4.76, HBA 3, HBD 0, PSA 36.68, QED 0.77
Compound (SMILES): COc1ccc(CCn2c(C)cc(C(=O)CSc3nnc(N)s3)c2C)cc1
InChIKey: GKNPNQFHRJOMLD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 402.55, ALogP 3.76, HBA 8, HBD 1, PSA 83.03, QED 0.46
Compound (SMILES): COc1ccc(/C=C2\Sc3ccc(C(=O)N4CCc5ccccc5C4)cc3N(C)C2=O)cc1
InChIKey: KCSNONFBWLHDKS-MYYYXRDXSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 456.57, ALogP 5, HBA 4, HBD 0, PSA 49.85, QED 0.52
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N3CCN(C(=O)C4COc5ccccc5O4)CC3)ccc12
InChIKey: KTWFXIFKIBGVNZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 464.47, ALogP 1.99, HBA 7, HBD 0, PSA 98.52, QED 0.54
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)O)c(OC)c1
InChIKey: NDHQXIIVAUUZKN-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 308.33, ALogP 0.48, HBA 5, HBD 2, PSA 88.1, QED 0.79
Compound (SMILES): O=C1c2ccccc2NC2(CCCC2)N1N=C1CCCC1
InChIKey: GLOJOZSMLUKOKD-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 283.38, ALogP 3.75, HBA 3, HBD 1, PSA 44.7, QED 0.85
Compound (SMILES): Cc1c([N+](=O)[O-])cc(C(=O)Oc2ccc(Br)cc2C(=S)N2CCCCC2)cc1[N+](=O)[O-]
InChIKey: QAKYOXKYSJBVMO-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 508.35, ALogP 4.95, HBA 7, HBD 0, PSA 115.82, QED 0.18
Compound (SMILES): Cc1ccc2nc(NC3=NC4(CCCC4)C4=C(CCCC4=O)N3)oc2c1
InChIKey: ROBCWOKJNCDQED-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK): probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1868, 2114, 1379 ]
Measurement: Potency = 21114.3 nM (pChEMBL 4.670000076293945)
Descriptors: MW 350.42, ALogP 3.83, HBA 6, HBD 2, PSA 79.52, QED 0.82
Compound (SMILES): Cc1nnn(C23CC4CC(CC(C(=O)NN)(C4)C2)C3)n1
InChIKey: CCNAXTVWIKMWOQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 276.34, ALogP 0.27, HBA 6, HBD 2, PSA 98.72, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Cl)nc3)sc2c1
InChIKey: SZWBBEAJLGVDPH-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 367.84, ALogP 3, HBA 6, HBD 1, PSA 89.02, QED 0.72
Compound (SMILES): Cc1ccc(N(Cc2ccc([N+](=O)[O-])cc2)C(=O)c2ccco2)cc1
InChIKey: ZBALSUWLYMYBCQ-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 336.35, ALogP 4.34, HBA 4, HBD 0, PSA 76.59, QED 0.51
Compound (SMILES): COc1ccc2c(c1)Oc1ncn(CCN3CCOCC3)c(=N)c1C2c1ccc(OC)c(OC)c1
InChIKey: VTYJPEJVKQZVIL-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 = 11007.2 nM (pChEMBL 4.960000038146973)
Descriptors: MW 478.55, ALogP 3.01, HBA 9, HBD 1, PSA 91.06, QED 0.44
Compound (SMILES): NCC(=O)Nc1cccc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1
InChIKey: ITNCYPYTFKVCFI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity against integrin alpha2bbeta3 in human platelet rich plasma
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 385.45, ALogP 0.12, HBA 9, HBD 3, PSA 117.65, QED 0.58
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)N2CC=C(c3ccccc3)CC2)ccc1C
InChIKey: JDDOFJFMUWAPCW-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 455.62, ALogP 4.14, HBA 4, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)Nn1cnnc1
InChIKey: IYTJKLNXJPYZDY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.23, ALogP 0.97, HBA 7, HBD 2, PSA 124.21, QED 0.63
Compound (SMILES): CCN1CCN(c2nc(C)nc3c2sc(=S)n3C)CC1
InChIKey: GPBSBDSLSDUSOK-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 309.46, ALogP 2.21, HBA 7, HBD 0, PSA 37.19, QED 0.8
Compound (SMILES): O=C(CCn1c(=O)sc2ccccc21)Nc1nccs1
InChIKey: DSAHEVJSFSFNKX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.38, ALogP 2.55, HBA 6, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): O=C(O)c1cc(Br)ccn1
InChIKey: RPHHYRNGCJYQSP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 202.01, ALogP 1.54, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CCOC(=O)c1sc2nc(C)nc(Nc3ccccc3)c2c1C.Cl
InChIKey: WQKIODRXPGNOSJ-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 327.41, ALogP 4.23, HBA 6, HBD 1, PSA 64.11, QED 0.73
Compound (SMILES): CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: WXIOEBGXOAFWCR-WODKQQOUSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 669.78, ALogP 4.17, HBA 7, HBD 2, PSA 141.33, QED 0.24
Compound (SMILES): c1ccc(OCc2cc(-c3ccccc3)no2)cc1
InChIKey: HORAKMNOIUCEJM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 251.29, ALogP 3.92, HBA 3, HBD 0, PSA 35.26, QED 0.7
Compound (SMILES): CC(C)(C)Oc1ncc(Br)c(OC(C)(C)C)n1
InChIKey: MAWUVEDTRZARNC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.2, ALogP 3.59, HBA 4, HBD 0, PSA 44.24, QED 0.84
Compound (SMILES): c1ccc(-c2noc(CSc3nnnn3C3CCCCC3)n2)cc1
InChIKey: WPENLLOICBPYIE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 342.43, ALogP 3.52, HBA 8, HBD 0, PSA 82.52, QED 0.66
Compound (SMILES): Cc1ccccc1OCCn1c(=O)oc2ccccc21
InChIKey: QQBRYJLCFWDHIG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 2.98, HBA 4, HBD 0, PSA 44.37, QED 0.73
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(Br)s2)c1.Cl
InChIKey: BLYCPMUITLGTQE-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 347.26, ALogP 3.32, HBA 4, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccn(Cc2ccccc2)c1C
InChIKey: ZZXUNAFAKNKXFW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.67, ALogP 7.61, HBA 1, HBD 0, PSA 8.81, QED 0.19
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)N2CCOCC2)n1CCc1ccccc1
InChIKey: FPXBDSRUWRZMPT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.56, ALogP 2.4, HBA 7, HBD 0, PSA 65.18, QED 0.52
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1
InChIKey: UEXPGQPSJGWVRA-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.87, ALogP 4.64, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): CN(C)CCN(C(=O)c1cccc2ccccc12)c1nc2cc3c(cc2s1)OCO3.Cl
InChIKey: VTHOMTHANKEQTH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.51, ALogP 4.39, HBA 6, HBD 0, PSA 54.9, QED 0.48
Compound (SMILES): CCc1oc(C(=O)OC)cc1CSC(=N)N.Cl
InChIKey: VWGAQOMZQFEVGT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 242.3, ALogP 1.76, HBA 5, HBD 2, PSA 89.31, QED 0.48
Compound (SMILES): COc1ccc(N2CCC(CNC(=O)Nc3ccccc3)C2)cc1
InChIKey: VNWVBDVRTRNBSU-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 325.41, ALogP 3.34, HBA 3, HBD 2, PSA 53.6, QED 0.89
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(SCC(=O)NC3CC3)s2)c1
InChIKey: AXMINRQXOFGBHV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.45, ALogP 2.17, HBA 7, HBD 2, PSA 93.21, QED 0.58
Compound (SMILES): C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2cccs2)cc1
InChIKey: HGZQMIUAYXOXMW-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 449.53, ALogP 4.18, HBA 7, HBD 1, PSA 84.66, QED 0.37
Compound (SMILES): N#CC1=C(N)NC(SCc2ccccc2)=C(C#N)C12CCCCC2
InChIKey: YCEPIWJNXNJYET-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.46, ALogP 3.9, HBA 5, HBD 2, PSA 85.63, QED 0.87
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: YXRYEKKCBVCEOR-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 = 6352 nM (pChEMBL 5.199999809265137)
Descriptors: MW 504.56, ALogP 4.89, HBA 6, HBD 0, PSA 66.4, QED 0.4
Compound (SMILES): COc1cc(OC)c(C2N(c3ccc(Cl)c(Cl)c3)C(=O)C3CCCN32)cc1OC
InChIKey: HBODCVHNBRPTLJ-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 437.32, ALogP 4.53, HBA 5, HBD 0, PSA 51.24, QED 0.69
Compound (SMILES): CCOc1ccc(C(=O)CCN2CCCCCC2)cc1.Cl
InChIKey: SPVDOPHFKVSIAX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.39, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCOC(=O)c1c(-n2cnnn2)sc(C)c1C
InChIKey: HJGNQCLDKFXSBB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.3, ALogP 1.52, HBA 7, HBD 0, PSA 69.9, QED 0.77
Compound (SMILES): c1ccc(Nc2nc(Nc3ccccc3)nc(N3CCNCC3)n2)cc1
InChIKey: KTHPCIRABJFDML-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.43, ALogP 2.77, HBA 7, HBD 3, PSA 78, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)Sc2cn(CCNC(=O)c3ccccc3OC)c3ccccc23)sc2c1CCC2
InChIKey: JYGSJFDZWCSBIS-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 591.76, ALogP 5.93, HBA 8, HBD 2, PSA 98.66, QED 0.17
Compound (SMILES): CC(C)c1cc(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N
InChIKey: YXCNPUIUUCJKHL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.49, ALogP 3.62, HBA 6, HBD 1, PSA 65.59, QED 0.66
Compound (SMILES): O=C(NCc1ccco1)c1scc2c1OCCO2
InChIKey: XTGHQSJQIXXGHP-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 265.29, ALogP 2.04, HBA 5, HBD 1, PSA 60.7, QED 0.92
Compound (SMILES): O=C(NCCC[N+]1=CC=N[C@H]1c1ccccc1)N1CCCc2nc(-c3ccc(Br)cc3)ccc21
InChIKey: VQYFGCRKLOVLMQ-AREMUKBSSA-O
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 517.45, ALogP 5.23, HBA 3, HBD 1, PSA 60.6, QED 0.36
Compound (SMILES): COc1ccc(C2CC(c3ccccc3Cl)=NN2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LXIROHVFSAJFRG-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 441.94, ALogP 4.35, HBA 5, HBD 1, PSA 84.99, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIKey: OIFKLZPDQAKUDD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 70800 nM (pChEMBL 4.150000095367432)
Descriptors: MW 356.36, ALogP 0.78, HBA 7, HBD 0, PSA 123.89, QED 0.43
Compound (SMILES): CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(OC)cc3)c3cc4c(cc3c2=O)OCO4)cc1
InChIKey: VLZBIHDCUOZBOD-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 484.51, ALogP 4.17, HBA 7, HBD 1, PSA 95.86, QED 0.4
Compound (SMILES): CCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)nc2ccccc2c1O
InChIKey: VVPIWJZQWNSTBV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.37, ALogP 2.3, HBA 7, HBD 3, PSA 117.34, QED 0.51
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)c1
InChIKey: YKOZBEJOEQUQNE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.49, ALogP 3.81, HBA 4, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): CC12CCC(c3c(C(=O)Nc4nccs4)nn(-c4ccccc4)c31)C2(C)C
InChIKey: BNZSMYYIQWTHIH-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 378.5, ALogP 4.76, HBA 5, HBD 1, PSA 59.81, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: WYKXNNQTFHWIJH-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 = 819.1 nM (pChEMBL 6.090000152587891)
Descriptors: MW 486.62, ALogP 5.02, HBA 6, HBD 0, PSA 66.4, QED 0.36
Compound (SMILES): Cc1ccc2ccccc2c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: FSIDBBSOOUTIGS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen assay for S1P4 antagonists: Fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1510, AID1524, AID1692, AID1853, AID2332, AID489009, AID489017]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 396.27, ALogP 6.97, HBA 2, HBD 1, PSA 42.24, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccc3cc(S(=O)(=O)N4CCCCC4)ccc3n2)cc1
InChIKey: MGLJBPQZUWVOLL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.55, ALogP 2.8, HBA 6, HBD 2, PSA 122.46, QED 0.62
Compound (SMILES): Nc1ccc(C2(c3ccc(N)cc3)CCCCC2)cc1
InChIKey: ZSQIQUAKDNTQOI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.39, ALogP 4.1, HBA 2, HBD 2, PSA 52.04, QED 0.8
Compound (SMILES): CN(C)c1ccc(/C=C2\SC(=O)N(CC(O)Cn3c4ccccc4c4ccccc43)C2=O)cc1
InChIKey: JZADFPFBJZYURE-MYYYXRDXSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.58, ALogP 4.96, HBA 6, HBD 1, PSA 65.78, QED 0.4
Compound (SMILES): c1ccc(C[N+]23CN4CN(CN(C4)C2)C3)cc1
InChIKey: ZEBQXLTZNFGHKI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 231.32, ALogP 0.7, HBA 3, HBD 0, PSA 9.72, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1
InChIKey: GIBXWLWPWRJJJD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 507.61, ALogP 2.81, HBA 5, HBD 2, PSA 104.81, QED 0.46
Compound (SMILES): O=C1CCCc2c1nc(-c1ccc([N+](=O)[O-])cc1)n2O
InChIKey: ZBXNVWXVGBCAOX-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 273.25, ALogP 2.21, HBA 6, HBD 1, PSA 98.26, QED 0.51
Compound (SMILES): Cc1ncoc1C(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)c(F)c2)C1
InChIKey: ANOXTXUAMYSCBU-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 392.43, ALogP 4.52, HBA 4, HBD 0, PSA 63.41, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)c2cccc(C)c2)cc1
InChIKey: SXJYQTIVSDRBCK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 386.52, ALogP 3.51, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): CS(=O)(=O)/C(C#N)=C/c1ccccc1
InChIKey: KYPFWHSGXVTJJG-JXMROGBWSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: PME-1 Assay Panel member description: Inhibition of endogenously expressed PME-1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 207.25, ALogP 1.6, HBA 3, HBD 0, PSA 57.93, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)/C(=C/c2cccc(Br)c2)NC(=O)c2ccco2)cc1
InChIKey: RZBXAPYKOIFDEK-AQTBWJFISA-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 425.28, ALogP 4.76, HBA 3, HBD 2, PSA 71.34, QED 0.58
Compound (SMILES): CN1C(CC(=O)Nc2ccc(Cl)cc2Cl)c2ccccc2CC1(C)C
InChIKey: KYSHZPJVXBNION-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.32, ALogP 5.33, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CNC(=O)OCC[N+](C)(C)C
InChIKey: YAUZNKLMKRQDAM-UHFFFAOYSA-O
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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 161.22, ALogP 0.05, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1CCCCCc1ccccc1.O=C([O-])C(F)(F)F
InChIKey: OQXRAUGVENHHIF-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization after 10 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 495.65, ALogP 5.7, HBA 2, HBD 0, PSA 8.29, QED 0.14
Compound (SMILES): COc1cc(NC(=O)N2CCC3(CC2)Nc2cc(F)ccc2-n2cccc23)cc(OC)c1OC
InChIKey: QCPVPOFPVWXQHL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 466.51, ALogP 4.59, HBA 6, HBD 2, PSA 76.99, QED 0.59
Compound (SMILES): COCCOC(=O)c1c(C)nc(SCC(=O)Nc2cccc3ccccc23)c(C#N)c1-c1ccco1
InChIKey: JQQFNYGTSNKDFA-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 501.56, ALogP 5.21, HBA 8, HBD 1, PSA 114.45, QED 0.19
Compound (SMILES): N=C1SCC(=O)N1c1ncc(Cc2ccccc2Cl)s1
InChIKey: NGMRMMAZVZRZBV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 323.83, ALogP 3.4, HBA 5, HBD 1, PSA 57.05, QED 0.94
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccc(C(=O)O)cc3)nc2-c2ccccc2)cc1
InChIKey: ABZIHPOQAJFNOC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.41, ALogP 5.12, HBA 3, HBD 2, PSA 75.21, QED 0.51
Compound (SMILES): c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1
InChIKey: CVRXLMUYFMERMJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 424.55, ALogP 3.97, HBA 6, HBD 0, PSA 58.04, QED 0.36
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1
InChIKey: BHKXXIADPZTSRN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 357.48, ALogP 3.31, HBA 4, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): COc1ccc(-c2[nH]nc(C)c2-c2cnn(-c3ccccc3)c2)c(O)c1C
InChIKey: LMOKCTBKPVULOX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.42, ALogP 4.26, HBA 5, HBD 2, PSA 75.96, QED 0.57
Compound (SMILES): CC1CCCC(C)N1C(=O)CSc1nc2[nH]cnc(N)c-2n1
InChIKey: CLXACTSDNPOFJP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.42, ALogP 1.77, HBA 6, HBD 2, PSA 100.79, QED 0.84
Compound (SMILES): CCCSc1ccc(C(=O)Nc2ccc(F)cc2F)cn1
InChIKey: ZNWDKYDPMXRWST-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.35, ALogP 4.11, HBA 3, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CNC(=O)CCSSCCC(=O)NC
InChIKey: QUHFFYTTZGTUQQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 236.36, ALogP 0.64, HBA 4, HBD 2, PSA 58.2, QED 0.5
Compound (SMILES): O=C(O)CCCCCNS(=O)(=O)c1cccc2nsnc12
InChIKey: HMCHKCDZWRKSOA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.4, ALogP 1.61, HBA 6, HBD 2, PSA 109.25, QED 0.71