lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: XQQVKJYXEYTTFR-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 330.39, ALogP 3.74, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): CCOCCCNC(=O)c1cnc2cc(C)ccc2c1O
InChIKey: SUQRPOQVLUTISP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 288.35, ALogP 2.41, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): CCOc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12
InChIKey: WLLNVNNMMUXAFB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.56, ALogP 2.31, HBA 7, HBD 1, PSA 106.94, QED 0.52
Compound (SMILES): COC(=O)C1=C(C)N=C2SC(C#N)=C(N)N2C1c1ccc(OC)cc1
InChIKey: HFBUXJMNPIKLNU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.41, ALogP 2.25, HBA 8, HBD 1, PSA 100.94, QED 0.83
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3ccco3)n2CC2CCCO2)cc1
InChIKey: BQQGNRJLJFMZHX-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 399.47, ALogP 3.7, HBA 8, HBD 0, PSA 79.38, QED 0.42
Compound (SMILES): Cc1nc(N)sc1-c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: IUTRDKUXDKXXSW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 367.48, ALogP 2.55, HBA 8, HBD 3, PSA 123.99, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCCc1ccccc1
InChIKey: QTDYRNDPFAHIAT-FQEVSTJZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 419.53, ALogP 3.34, HBA 4, HBD 2, PSA 79.26, QED 0.62
Compound (SMILES): Fc1ccc(-c2csc(N=C(S)Nc3ccccc3)n2)cc1
InChIKey: PLIZLGBKUVWUEA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 329.43, ALogP 4.98, HBA 3, HBD 2, PSA 37.28, QED 0.4
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc(-c2ccccc2C(F)(F)F)o1
InChIKey: HMLCVXLIIWJPHB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.77, ALogP 5.55, HBA 2, HBD 1, PSA 42.24, QED 0.65
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: GYLLFXLZMJOPSH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 7051 nM (pChEMBL 5.150000095367432)
Descriptors: MW 339.44, ALogP 4.34, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): COc1ccc(-c2c3nc4ccccc4c-3n[nH]c2N)cc1OC.Cl
InChIKey: LLBKFZRFYABAHY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 320.35, ALogP 3.33, HBA 5, HBD 2, PSA 86.05, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)OCC(=O)NC(=O)NCCC(C)C)cc1
InChIKey: AXYACZYTYUVLAA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 395.48, ALogP 2.15, HBA 6, HBD 3, PSA 113.6, QED 0.44
Compound (SMILES): CCOC(=O)c1nnc(-c2ccccc2)nc1Sc1ccccc1Cl
InChIKey: WAZQANLJTOAIOI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.85, ALogP 4.52, HBA 6, HBD 0, PSA 64.97, QED 0.61
Compound (SMILES): C=CCSC1=C(C#N)C(c2cccc(OC)c2)CC(=O)N1
InChIKey: JBLFBTHCFDQUOD-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 300.38, ALogP 2.95, HBA 4, HBD 1, PSA 62.12, QED 0.85
Compound (SMILES): Clc1ccc(OCC#CCN2CCCC2)cc1.O=C(O)C(=O)O
InChIKey: VGWSRPADOSVEPS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 249.74, ALogP 2.82, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)N3CCC4(CC3)OCCO4)c(C)o2)cc1
InChIKey: DJIHVZCDSOEUFL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.52, ALogP 2.57, HBA 6, HBD 0, PSA 87.86, QED 0.69
Compound (SMILES): COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2ccccc2OC)CC1
InChIKey: XKBCHQGIVYAPPH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.54, ALogP 3.12, HBA 7, HBD 2, PSA 96.13, QED 0.49
Compound (SMILES): O=C(Nc1ncc(Br)s1)C(Cc1ccccc1)n1cccc1
InChIKey: PTAKBWDNPCFDBB-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 376.28, ALogP 4.13, HBA 4, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CC(O)COCc2ccco2)CC1.O=C(O)C(=O)O
InChIKey: HXJGCGWAXIGHEF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.87, ALogP 2.94, HBA 5, HBD 1, PSA 49.08, QED 0.82
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(C)n1CC1CCCO1
InChIKey: QBWWZYYOLUBZOJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.37, ALogP 2.82, HBA 8, HBD 0, PSA 113.81, QED 0.32
Compound (SMILES): Cl.OC(CN1C2=NCCN2c2ccccc21)c1ccccc1
InChIKey: ASKBUYSFWOQSEN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.34, ALogP 2.42, HBA 4, HBD 1, PSA 39.07, QED 0.94
Compound (SMILES): O=C(c1ccccc1)c1ccc(N2CCOCC2)c(F)c1
InChIKey: LLBSCKLLNQMQAW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.32, ALogP 2.89, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2Cl)c1OC
InChIKey: SPTKVKMXVHFIIC-BQYQJAHWSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 397.84, ALogP 3.26, HBA 5, HBD 2, PSA 101.93, QED 0.7
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccccc2F)C1=O)NC1C=CS(=O)(=O)C1
InChIKey: SPVIPEXVAJVCQI-QPEQYQDCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.42, ALogP 1.29, HBA 6, HBD 1, PSA 100.62, QED 0.77
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1ccccc1Cl
InChIKey: CYAWOJXETFGAFJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1Nc2ccccc2C1=Nc1sc2c(c1C(=O)NCCc1ccccc1)CCCC2
InChIKey: WKVSORVFMULQOF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.55, ALogP 4.67, HBA 4, HBD 2, PSA 70.56, QED 0.62
Compound (SMILES): CC1=C(C)CC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(C(=O)O)C1
InChIKey: FFCAWQQEPFXANX-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 400.48, ALogP 2.51, HBA 5, HBD 1, PSA 79.31, QED 0.78
Compound (SMILES): Clc1cccc(Cl)c1Cn1cnc2c(N3CCCCCC3)ncnc21
InChIKey: FGANKVPJYTWBHR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.29, ALogP 4.56, HBA 5, HBD 0, PSA 46.84, QED 0.67
Compound (SMILES): CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2c(C)cccc2C)CC1
InChIKey: VNUVZLLEZLPHQT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.51, ALogP 4.49, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): Cn1c(SCC(N)=O)nnc1C1CCN(C(=O)NC2CCCCC2)CC1
InChIKey: XRFIRJRLZFMART-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 380.52, ALogP 1.61, HBA 6, HBD 2, PSA 106.14, QED 0.76
Compound (SMILES): Oc1nc(SCc2ccc(Cl)cc2)nc2ccsc12
InChIKey: GJPCWHPIEKIIRL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 308.81, ALogP 4.34, HBA 5, HBD 1, PSA 46.01, QED 0.58
Compound (SMILES): CC(C)NC(=O)c1noc2cc([N+](=O)[O-])ccc12
InChIKey: NTUDNLUTHZWQHO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 249.23, ALogP 1.87, HBA 5, HBD 1, PSA 98.27, QED 0.66
Compound (SMILES): O=C(NCc1ccco1)C(c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21
InChIKey: OUTABHCYBVWDGM-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 475.53, ALogP 3.77, HBA 8, HBD 1, PSA 106.4, QED 0.35
Compound (SMILES): COc1ccc(-n2c(SCC(=O)NC3CCCCC3)nc3ccsc3c2=O)cc1
InChIKey: BQZWNXNNDCBETQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 429.57, ALogP 4, HBA 7, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIKey: XHPJXYYDLDNMRN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.52, ALogP 2.29, HBA 7, HBD 1, PSA 105.67, QED 0.69
Compound (SMILES): CCc1ccc(C2=NN(CCC(=O)NC(C)c3ccc4c(c3)OCCO4)C(=O)CC2)cc1
InChIKey: WAPUUGRUEIYXLZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.52, ALogP 3.61, HBA 5, HBD 1, PSA 80.23, QED 0.72
Compound (SMILES): CC(C)(O)CCCC(C)(O)c1ccc(C(=O)O)cc1O
InChIKey: YCUWMGPYKGLQQF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.34, ALogP 2.24, HBA 4, HBD 4, PSA 97.99, QED 0.64
Compound (SMILES): COc1cccc(N2C(=O)C(c3ccccc3)=C(c3nc4ccccc4s3)C2NC(C)=O)c1
InChIKey: GONGHYLZVDELKR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 455.54, ALogP 4.72, HBA 5, HBD 1, PSA 71.53, QED 0.47
Compound (SMILES): COc1ccc(OC)c(Nc2nc(NCc3ccco3)c3ccccc3n2)c1.Cl
InChIKey: OAPZXFOBVSRPJI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.42, ALogP 4.6, HBA 7, HBD 2, PSA 81.44, QED 0.49
Compound (SMILES): O=C(CCSc1nnc2ccccn12)Nc1ccc(F)cc1
InChIKey: UHCZREFKUQAXRH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.36, ALogP 2.99, HBA 5, HBD 1, PSA 59.29, QED 0.74
Compound (SMILES): Cc1nn2c(nc1=O)SCC(c1ccccc1)=N2
InChIKey: WYVCHXQYBKXQQW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.31, ALogP 1.3, HBA 6, HBD 0, PSA 60.14, QED 0.77
Compound (SMILES): O=C(NC1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIKey: XKERFMALTBEROZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.42, ALogP 3.65, HBA 4, HBD 1, PSA 75.48, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NC(C)c2nc3ccccc3n2CC(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: LJCVKUHWTJJGOK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 454.57, ALogP 5.4, HBA 4, HBD 2, PSA 76.02, QED 0.41
Compound (SMILES): S=C(NCc1ccccc1)NCc1cccc(Cl)c1
InChIKey: JGLACVXXERINCP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 290.82, ALogP 3.5, HBA 1, HBD 2, PSA 24.06, QED 0.84
Compound (SMILES): CC1=C(C(=O)NC2CCC(C)CC2)C2(CCC(C)CC2)OC1=O
InChIKey: WPZNVPMNACRBAQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.45, ALogP 3.5, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(F)cc3)ccc2=O)cc1
InChIKey: YGUBJNNZNFOXDV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.52, ALogP 2.62, HBA 6, HBD 2, PSA 110.16, QED 0.54
Compound (SMILES): CC(C)n1c(N2CCN(C(=O)NCc3ccccc3)CC2)nc2ccccc21
InChIKey: MDCQUMQKRGQWQO-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 377.49, ALogP 3.65, HBA 4, HBD 1, PSA 53.4, QED 0.76
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: OGBROHABBLYYEO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 362.43, ALogP 2.41, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): COc1cccc(OCCNc2cc(N3CCCCC3)ccc2[N+](=O)[O-])c1
InChIKey: LDEYTFPHRHGQRH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 371.44, ALogP 4.08, HBA 6, HBD 1, PSA 76.87, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCCCC1c1cccnc1
InChIKey: QWJTXMYNNGWLQK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.39, ALogP 3.14, HBA 3, HBD 0, PSA 50.27, QED 0.87
Compound (SMILES): NNC(=O)C(=O)NCCCN1CCOCC1
InChIKey: IBGLJUXHUWFQJV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 230.27, ALogP -2.19, HBA 5, HBD 3, PSA 96.69, QED 0.17
Compound (SMILES): COc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)Cc1ccon1
InChIKey: TWVFMINGIIELIA-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 372.43, ALogP 1.03, HBA 6, HBD 1, PSA 87.91, QED 0.78
Compound (SMILES): COc1cc(-c2nc(-c3ccc4c(c3)-c3ccccc3S4(=O)=O)c(-c3ccccc3)[nH]2)cc(OC)c1OC
InChIKey: UFXUKFNVPKUKDK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 524.6, ALogP 6.25, HBA 6, HBD 1, PSA 90.51, QED 0.28
Compound (SMILES): CC(=O)c1cc(C#N)c(SCc2ccccc2C#N)nc1C
InChIKey: VOGCRXJLHIRQGJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.38, ALogP 3.63, HBA 5, HBD 0, PSA 77.54, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)-c1nnc(C)n1C(C)(C)C2
InChIKey: NXCSUVBAGFCOCN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 273.34, ALogP 2.56, HBA 5, HBD 0, PSA 49.17, QED 0.84
Compound (SMILES): O=C(NCC(=O)N1CCOCC1)c1ccc(Cl)cc1
InChIKey: WDVGQRCDMMOPEG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 282.73, ALogP 0.93, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)Cc2cccs2)cc1
InChIKey: ZLSQBDQGUAOVJB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.35, ALogP 2.06, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: XYPOFCOXPGPNAR-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 531.98, ALogP 4.55, HBA 4, HBD 1, PSA 86.79, QED 0.59
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)CC1
InChIKey: BMDGVLKGPWJZQN-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.58, ALogP 2.37, HBA 6, HBD 1, PSA 108.91, QED 0.71
Compound (SMILES): COC(=O)c1ccc(COc2ccc(-c3nn[nH]n3)cc2)cc1
InChIKey: QXQXLEOJBFRZKE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 310.31, ALogP 2.23, HBA 6, HBD 1, PSA 89.99, QED 0.73
Compound (SMILES): CC(C)CCOc1ccc(NC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1
InChIKey: QZBQHWZMRCUXMN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 435.52, ALogP 3.45, HBA 7, HBD 1, PSA 84.48, QED 0.73
Compound (SMILES): COC(=O)c1ccccc1NC(=O)NCc1cccnc1
InChIKey: UDZKCTOWFIGASI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.3, ALogP 2.19, HBA 4, HBD 2, PSA 80.32, QED 0.84
Compound (SMILES): O=C1/C(=C/c2ccccc2F)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1
InChIKey: XPOSSRIPTPYRCF-UNOMPAQXSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.55, ALogP 4.18, HBA 5, HBD 0, PSA 53.51, QED 0.53
Compound (SMILES): O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCOCC1
InChIKey: WEIRCQQHQLEUKP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.36, ALogP 0.44, HBA 7, HBD 0, PSA 82.25, QED 0.69
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccco1
InChIKey: QHNFAFHDKSFGKO-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 461.59, ALogP 5, HBA 3, HBD 3, PSA 66.3, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: SYBGBFXVYTXCRT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 443.5, ALogP 3.18, HBA 5, HBD 0, PSA 70.16, QED 0.57
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: TYDSPPLWDWADRE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.37, ALogP 1.26, HBA 6, HBD 1, PSA 109.85, QED 0.81
Compound (SMILES): Cc1csc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)n1
InChIKey: RQJWAJPMHZWJFZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.37, ALogP 1.88, HBA 6, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1NCC1CCCO1)c1cc(Cl)ccc1Cl
InChIKey: RZFLNRZZWIGYOC-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 453.35, ALogP 4.33, HBA 6, HBD 2, PSA 93.21, QED 0.58
Compound (SMILES): COCc1cc(N2CCCCC2)nc(-c2ccccc2)n1
InChIKey: TUWCMYFZNDEZPG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 283.37, ALogP 3.28, HBA 4, HBD 0, PSA 38.25, QED 0.86
Compound (SMILES): COc1ccc(Oc2ncccc2NC(=O)c2cccc(C)c2C)cc1
InChIKey: PNVXRXBEFATAQV-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 348.4, ALogP 4.75, HBA 4, HBD 1, PSA 60.45, QED 0.72
Compound (SMILES): Cc1cc2c(o1)CC(C)(C)CC2=O
InChIKey: LWBLCNXAMSLQNW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 178.23, ALogP 2.74, HBA 2, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): Cc1ccccc1NC(=O)c1c(C)nc(S)c(C#N)c1-c1ccco1
InChIKey: NVBABPRVFJDOKL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.42, ALogP 4.37, HBA 5, HBD 2, PSA 78.92, QED 0.69
Compound (SMILES): N#Cc1cnn(-c2ncnc3sc4c(c23)CCCC4)c1N
InChIKey: VGAHSKKYTBQDBC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.36, ALogP 2.21, HBA 7, HBD 1, PSA 93.41, QED 0.74
Compound (SMILES): COC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1
InChIKey: DZSCTIVOJXNWLP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.45, ALogP 3.43, HBA 6, HBD 0, PSA 57.01, QED 0.5
Compound (SMILES): COc1ccc2nc(NNC(=O)c3cc(=O)c4ccccc4o3)sc2c1
InChIKey: KGRJLULRWHZYGA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.39, ALogP 3.17, HBA 7, HBD 2, PSA 93.46, QED 0.54
Compound (SMILES): COc1ccc(NCc2n[nH]nc2-c2ccccc2)cc1Cl
InChIKey: MVKUWMHOVMADAC-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 314.78, ALogP 3.75, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): CCn1c(SCC(=O)O)nc2sc3c(c2c1=O)CCC3
InChIKey: QTVKEYJYFWVVFS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.4, ALogP 2.14, HBA 6, HBD 1, PSA 72.19, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCc1ccccc1
InChIKey: BOSUEWCVNFFBGV-VAWYXSNFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 251.33, ALogP 3.06, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cc1nc(Nc2cccc(Cl)c2)c2oc3ccccc3c2n1.Cl
InChIKey: OZBSIVQESYRPLW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.76, ALogP 5.08, HBA 4, HBD 1, PSA 50.95, QED 0.56
Compound (SMILES): COC(=O)c1ccccc1N=C(S)NC(NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl
InChIKey: FNIYOWZFPWKUKX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 505.77, ALogP 4.01, HBA 6, HBD 3, PSA 122.93, QED 0.08
Compound (SMILES): Cl.OC(COc1ccc2c(c1)CCC2)CN1CCN(c2cccc(Cl)c2)CC1
InChIKey: BZGAUSUCHLLDQU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.92, ALogP 3.39, HBA 4, HBD 1, PSA 35.94, QED 0.83
Compound (SMILES): NC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2s1
InChIKey: PHENELONBPQSEM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.43, ALogP 1.91, HBA 7, HBD 2, PSA 111.38, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(C)on1
InChIKey: ZQYKIZYZPQOABY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.41, ALogP 1.26, HBA 7, HBD 1, PSA 110.97, QED 0.83
Compound (SMILES): O=C(CCCSc1ccc(Cl)cc1)Nc1ccccc1O
InChIKey: GMSLREVJCLTEMC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.83, ALogP 4.56, HBA 3, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): CCOC(=O)Cn1nnnc1C(CC)N(Cc1cccs1)Cc1cc2cc(C)ccc2nc1O
InChIKey: WPNFDWYFZRJCME-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.59, ALogP 4.01, HBA 10, HBD 1, PSA 106.26, QED 0.34
Compound (SMILES): Cc1ccccc1NC(=O)/C(C#N)=C\c1cn(CC(=O)O)c2ccccc12
InChIKey: SEOBWNMQIWXRID-GDNBJRDFSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 359.39, ALogP 3.58, HBA 4, HBD 2, PSA 95.12, QED 0.54
Compound (SMILES): Cc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)on1
InChIKey: FTACCLZLUYNBOJ-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 361.44, ALogP 3.53, HBA 4, HBD 0, PSA 49.58, QED 0.71
Compound (SMILES): O=C(Nc1ccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: GQHHIKPBSIGRQP-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 507.46, ALogP 7.84, HBA 4, HBD 2, PSA 54.02, QED 0.27
Compound (SMILES): O=C(c1cc(-c2ccccc2)on1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: BJNJECGRLOGVSE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.36, ALogP 2.53, HBA 5, HBD 0, PSA 79.79, QED 0.72
Compound (SMILES): C[C@@H]1CN(C(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)C[C@H](C)O1
InChIKey: PAJBPTNOBWKXDB-TXEJJXNPSA-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 384.35, ALogP 3.52, HBA 5, HBD 0, PSA 64.8, QED 0.81
Compound (SMILES): COc1ccc(Cc2nn3c(-c4ccccc4OC)nnc3s2)cc1
InChIKey: MFJVIWOJWZXQKQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.42, ALogP 3.46, HBA 7, HBD 0, PSA 61.54, QED 0.55
Compound (SMILES): Fc1nc(N2CCCC2)c(F)c(Oc2ccccc2Oc2c(F)c(F)nc(N3CCCC3)c2F)c1F
InChIKey: SRXKEMBKKQBISD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 510.44, ALogP 6.1, HBA 6, HBD 0, PSA 50.72, QED 0.3
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3nc4ccccc4s3)cc2)n1
InChIKey: XIUISTOCRLGXEP-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 348.43, ALogP 4.35, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): COC(=O)Cc1nc2ccccc2[nH]1.Cl
InChIKey: WPVAFCYVAVDGAZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 190.2, ALogP 1.28, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)[nH]n2)c(O)c1
InChIKey: LDIFRCGLRHSMBL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 467.51, ALogP 3.75, HBA 7, HBD 4, PSA 150.21, QED 0.34