lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCNCCCN
InChIKey: OMKZWUPRGQMQJC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 159.28, ALogP -0.12, HBA 3, HBD 2, PSA 41.29, QED 0.51
Compound (SMILES): CN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1cccs1
InChIKey: SCXUOCVTDLWCTF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.45, ALogP 1.73, HBA 4, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): COc1cccc2c1OC1(C)CC2N(C(=O)c2ccco2)C(=S)N1c1ccc(F)cc1
InChIKey: AQNDFPLIDGOEOB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.48, ALogP 4.91, HBA 5, HBD 0, PSA 55.15, QED 0.54
Compound (SMILES): O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: YIKYJEGOUHUWHW-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 379.44, ALogP 3.09, HBA 4, HBD 1, PSA 79.37, QED 0.76
Compound (SMILES): Cc1ccccc1NC(S)=NC(C)CCc1ccccc1
InChIKey: XLBYFNHQKBQFHL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.45, ALogP 4.71, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): Oc1nc2cccnc2c2ccsc12
InChIKey: DFGAHPGOXCAQBB-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 202.24, ALogP 2.55, HBA 4, HBD 1, PSA 46.01, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)no1
InChIKey: YDOUIRNPCKIDOJ-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 443.48, ALogP 3.2, HBA 7, HBD 2, PSA 127.6, QED 0.54
Compound (SMILES): Cc1cccc(-n2cc(-c3ccccc3)c3c(NN4CCOCC4)ncnc32)c1
InChIKey: FUSQZQPDCWHQGB-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 385.47, ALogP 4.06, HBA 6, HBD 1, PSA 55.21, QED 0.57
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN2C(=O)COc3ccc(C)cc32)CC1
InChIKey: WCPLCFLYZLTYBW-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 361.4, ALogP 1.02, HBA 5, HBD 0, PSA 79.39, QED 0.8
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC(C)CC3)c3ccccc3c2=O)cc1Cl
InChIKey: YUPWRZVEUXGFLO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 468.94, ALogP 3.04, HBA 6, HBD 1, PSA 93.53, QED 0.62
Compound (SMILES): Cc1ccc(SCc2nc3ccccc3n2CC(=O)Nc2ccccc2)cc1
InChIKey: LLJQKIUCLVWMCP-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 387.51, ALogP 5.28, HBA 4, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1cccs1
InChIKey: CVEOIDWJRJQMNM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.98, ALogP 3.26, HBA 5, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): CC1CCN(C(=O)CSc2nc(N)c3c4c(sc3n2)CN(C)CC4)CC1
InChIKey: NNIQTMXXUDKITB-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 391.57, ALogP 2.61, HBA 7, HBD 1, PSA 75.35, QED 0.64
Compound (SMILES): COc1ccc(-c2ncnc(C(F)(F)F)c2-c2csc(C)n2)c(O)c1
InChIKey: TUIMTUVNMKAOQE-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 367.35, ALogP 4.31, HBA 6, HBD 1, PSA 68.13, QED 0.75
Compound (SMILES): CC(=O)c1sc(NC(=O)COc2ccc(Br)cc2)nc1C
InChIKey: QPCGUMOEDKAECE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.24, ALogP 3.43, HBA 5, HBD 1, PSA 68.29, QED 0.82
Compound (SMILES): CN(Cc1cn(C)nc1-c1ccccc1F)Cc1nccn1C
InChIKey: ZKPLTYSHOBGWQP-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 313.38, ALogP 2.59, HBA 5, HBD 0, PSA 38.88, QED 0.73
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)OCc2c(C)noc2C)c1
InChIKey: VJUMXKYFLAEBPD-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 317.39, ALogP 3.85, HBA 5, HBD 0, PSA 61.56, QED 0.76
Compound (SMILES): c1ccc2oc(-c3ccc(Nc4nc(N5CCCC5)nc(N5CCOCC5)n4)cc3)nc2c1
InChIKey: UQOQQAFEPRTGIR-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 443.51, ALogP 3.86, HBA 9, HBD 1, PSA 92.44, QED 0.49
Compound (SMILES): COc1cccc(-c2ccc3c(N)c(C(=O)NC4CC4)sc3n2)c1
InChIKey: NFNZKYJPULYKMB-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 339.42, ALogP 3.45, HBA 5, HBD 2, PSA 77.24, QED 0.76
Compound (SMILES): O=C(Nc1cccc2ncccc12)c1ccc(Cl)cc1
InChIKey: KIWDKFOFCLUXAX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 282.73, ALogP 4.14, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): COC(=O)Cc1[nH]c(S)nc1C(=O)OC
InChIKey: HRUBYRXAWQGNAF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 230.25, ALogP 0.2, HBA 6, HBD 2, PSA 81.28, QED 0.57
Compound (SMILES): Fc1ccccc1OCCCCn1cncn1
InChIKey: BKSJIYWKRGBHEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 235.26, ALogP 2.28, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): CN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)C1CCOCC1
InChIKey: BBELBPRSCRMXHG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 397.88, ALogP 1.81, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): Fc1cccc(CSc2ccc(-c3ccco3)nn2)c1
InChIKey: WDFLSTQJUFMIIW-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 286.33, ALogP 4.17, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N2CCN(c3ccccn3)CC2)no1
InChIKey: MPWPLCNNPCTRLL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 272.31, ALogP 1.34, HBA 5, HBD 0, PSA 62.47, QED 0.83
Compound (SMILES): c1ccc(NC2=Nc3ccccc3CS2)cc1
InChIKey: SBKNNFLJGWHKMG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 240.33, ALogP 4.03, HBA 3, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): COc1ccc(CCNC(=O)C2c3ccccc3C(=O)N2CCC(C)C)cc1OC
InChIKey: TXRPWRNYODXBCV-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 410.51, ALogP 3.61, HBA 4, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2
InChIKey: CNBNLPOZEYIYTK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.35, ALogP 3.27, HBA 5, HBD 1, PSA 64.21, QED 0.59
Compound (SMILES): Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1-c1ccc(OC(F)F)cc1
InChIKey: JCQDKRFVLBRLGI-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 467.43, ALogP 3.99, HBA 7, HBD 1, PSA 103.42, QED 0.41
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(Br)o1
InChIKey: JUAIWHXYTTXXIR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 365.23, ALogP 3.13, HBA 4, HBD 1, PSA 54.71, QED 0.9
Compound (SMILES): CC(=O)c1cccc(CN2CCCC(N3CCN(c4ccccc4F)CC3)C2)c1
InChIKey: ZZXASMBCPXBDAW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 395.52, ALogP 3.81, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): O=C(Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O)c1ccccc1
InChIKey: SOQDKLPUXXQANL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.24, ALogP 4.46, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): Cc1cccc(N2C(=O)SC(N(C)c3ccccc3)C2=O)c1
InChIKey: VZMAOWOENWXHHE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.39, ALogP 3.66, HBA 4, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): COCCCNCCOCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIKey: UCEMXCPFDYSILT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 329.44, ALogP 3.38, HBA 4, HBD 1, PSA 39.72, QED 0.61
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)NCc1ccccn1
InChIKey: JRMDOJJDKKJISO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.74, ALogP 3.37, HBA 2, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): CC(C)CN(C(=O)CN1CCN(c2ccc(O)cc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: VEBXSFYDZPIBGB-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 472.59, ALogP 1.29, HBA 8, HBD 3, PSA 127.9, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)n(CC)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc12
InChIKey: LBDVFICHPJWDIZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.4, ALogP 4.27, HBA 7, HBD 0, PSA 100.67, QED 0.27
Compound (SMILES): O=S(=O)(c1ccc(Oc2ccc(Br)cc2F)nc1)N1CCCCC1
InChIKey: UQTHAFLORCIKDH-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 415.28, ALogP 3.95, HBA 4, HBD 0, PSA 59.5, QED 0.76
Compound (SMILES): Cc1ccc(Nc2ncnc3ccccc23)cc1.Cl
InChIKey: UMEKUHUKYMBECG-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.29, ALogP 3.68, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2oc3c(c2C)C(O)CC(C)(C)C3)c1
InChIKey: UFGYEDQISOJDEU-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 359.42, ALogP 3.86, HBA 5, HBD 2, PSA 80.93, QED 0.87
Compound (SMILES): COc1ccc(OC)c(N2C(=O)CC(Cc3ccc(Cl)cc3)C2=O)c1
InChIKey: OXDZZBWVFBKFDK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.81, ALogP 3.48, HBA 4, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)CC1C(=O)OC
InChIKey: JQXLJDKWVZODRK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.29, ALogP 1.12, HBA 8, HBD 0, PSA 111.34, QED 0.45
Compound (SMILES): O=C(Cn1ncc2c(=O)oc3ccccc3c21)NCCc1ccsc1
InChIKey: FJLVAZGBOQBQOH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.4, ALogP 2.56, HBA 6, HBD 1, PSA 77.13, QED 0.56
Compound (SMILES): O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C\NCCCN1CCOCC1
InChIKey: IOWNFZHKCQPWLR-QINSGFPZSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 392.84, ALogP 1.12, HBA 6, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): COCCCn1c(SCc2ccc(OC)cc2)nc2cc(OC)c(OC)cc2c1=N
InChIKey: FCHYROXHFYQBSM-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 429.54, ALogP 3.87, HBA 8, HBD 1, PSA 78.59, QED 0.3
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIKey: LRZOKRVSLOFYJP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.29, ALogP 3.91, HBA 7, HBD 1, PSA 107.88, QED 0.46
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccc(Cl)cc1Cl
InChIKey: PDTHUFLUDMJBIS-YVLHZVERSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 528.87, ALogP 5.09, HBA 5, HBD 2, PSA 78.51, QED 0.31
Compound (SMILES): O=C(Nc1cccc(-c2nnc(-c3ccco3)o2)c1)c1ccccc1
InChIKey: LHSALRZHOFPCFP-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 2369.08 nM (pChEMBL 5.619999885559082)
Descriptors: MW 331.33, ALogP 4.25, HBA 5, HBD 1, PSA 81.16, QED 0.6
Compound (SMILES): c1ccc(CCc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIKey: CRNJMJIRRMJGNJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.43, ALogP 2.76, HBA 8, HBD 0, PSA 73.79, QED 0.48
Compound (SMILES): COCCNC(=O)c1cc(-c2ccc(OC)c(OC)c2)on1
InChIKey: SFBDVGNJONBKET-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.32, ALogP 1.74, HBA 6, HBD 1, PSA 82.82, QED 0.78
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccccc4)o3)ccc21
InChIKey: YQHKSIUJNGJBGK-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 428.52, ALogP 5.6, HBA 6, HBD 1, PSA 72.95, QED 0.36
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1nc[nH]n1
InChIKey: UMALWDJNWVHVAY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 10899 nM (pChEMBL 4.960000038146973)
Descriptors: MW 204.19, ALogP 0.76, HBA 4, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](OC(C)=O)[C@@]1(O)C([C@@H]4O[C@@H]4C1(C)C)[C@]3(C)O)C[C@@]2(C)O
InChIKey: BQXZYRJBFJGDSL-CYAKPIJTSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.54, ALogP 1.33, HBA 8, HBD 3, PSA 125.82, QED 0.42
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)cc1
InChIKey: IVVAHBZJQDRUHC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.37, ALogP 3.95, HBA 7, HBD 1, PSA 89.54, QED 0.71
Compound (SMILES): CC1CC(C)CN(C(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)C1
InChIKey: LVLNOMFHYQKRKL-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.5, ALogP 5.86, HBA 3, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): Cc1cccc(-n2c(C)nnc2S)c1C
InChIKey: GTAKZNPTPMSKQI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 219.31, ALogP 2.48, HBA 4, HBD 1, PSA 30.71, QED 0.75
Compound (SMILES): COc1cccc(C2=NOC(C(=O)Nc3ccc(OC)c(OC)c3)C2)c1
InChIKey: RUSNEHISXMHECV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.38, ALogP 2.84, HBA 6, HBD 1, PSA 78.38, QED 0.86
Compound (SMILES): CN(C)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: ZLJHQRVXIBTWHU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.81, ALogP 3.21, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CN1C(=O)N(C)C(=O)C(CCc2ccccn2)(CCc2ccccn2)C1=O
InChIKey: ZKQYFEAHPDBECB-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 366.42, ALogP 2.08, HBA 5, HBD 0, PSA 83.47, QED 0.73
Compound (SMILES): O=C1CSC(Nc2cc(Cl)ccc2Cl)=N1
InChIKey: LHANLZRXZZOVIX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 261.13, ALogP 3.03, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1
InChIKey: PAXVMNSOGOWNBC-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.93, ALogP 3.34, HBA 4, HBD 2, PSA 95.58, QED 0.75
Compound (SMILES): O=C(OC1CN2CCC1CC2)c1ccc([N+](=O)[O-])cc1
InChIKey: MZUQHOMDMKXMHB-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 276.29, ALogP 1.85, HBA 5, HBD 0, PSA 72.68, QED 0.48
Compound (SMILES): CC(C)c1ccc(C2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)cc1
InChIKey: YNMVLODCFQMDAI-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 393.51, ALogP 4.62, HBA 5, HBD 0, PSA 60.48, QED 0.76
Compound (SMILES): Cc1cc(C)cc(NC(=S)NC(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIKey: GIQQGZKMYUVWJE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 381.46, ALogP 2.8, HBA 4, HBD 2, PSA 78.51, QED 0.63
Compound (SMILES): CCOC(=O)C(NC(=O)CC)(N1CCc2ccccc2C1)C(F)(F)F
InChIKey: KQCGOPAOIXLBDC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 1027 nM (pChEMBL 5.989999771118164)
Descriptors: MW 358.36, ALogP 2.39, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n(-c2ccccc2)n1
InChIKey: ZATJKPMDKJYXQS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 283.76, ALogP 4.58, HBA 3, HBD 1, PSA 29.85, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)NC(=S)NCc2cccnc2)c1
InChIKey: OZBABUVGQUEGPJ-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 285.37, ALogP 2.19, HBA 3, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): OC(C#CCN1CCCC1)(c1ccccc1)c1cccnc1
InChIKey: QVAPLHWCWZKASO-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 292.38, ALogP 2.42, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(c2nc(N3CCCCC3)nc(N3CCCCC3)n2)CC1
InChIKey: SRZIMSDLOOWHEH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 470.02, ALogP 3.47, HBA 7, HBD 0, PSA 68.7, QED 0.68
Compound (SMILES): CCOC1=N/C(=C(\C)Cl)c2ccccc2C(C(=O)O)N1
InChIKey: IMVHJSFNICKILG-DHZHZOJOSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 294.74, ALogP 2.74, HBA 4, HBD 2, PSA 70.92, QED 0.88
Compound (SMILES): CN(CC(=O)N1CCCCCC1)S(=O)(=O)c1cccc2cccnc12
InChIKey: WTZGMXDRSTXZBT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.47, ALogP 2.26, HBA 4, HBD 0, PSA 70.58, QED 0.84
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccccc2OC)n1
InChIKey: YZKZEICZXRAHQG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.8, ALogP 2.18, HBA 6, HBD 1, PSA 98.25, QED 0.83
Compound (SMILES): Nc1c(Cl)cnc(C(Cl)(Cl)Cl)c1Cl
InChIKey: WEYZLTAYNCBWFI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.37, ALogP 3.8, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(CCCCCNC(=O)OC(C)(C)C)o2)c1C
InChIKey: NMPPDOPRJKCARY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.59, ALogP 4.65, HBA 7, HBD 2, PSA 106.35, QED 0.4
Compound (SMILES): COc1ccc(-c2oc3ccccc3c(=O)c2OC(C)=O)cc1
InChIKey: MCBKVTJBOCDHFI-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 310.31, ALogP 3.39, HBA 5, HBD 0, PSA 65.74, QED 0.69
Compound (SMILES): CC(=O)NNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: PVVAMDPLAXZPDC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 259.24, ALogP -0.08, HBA 5, HBD 2, PSA 118.41, QED 0.58
Compound (SMILES): O=C(COc1cccc(NC(=O)c2ccco2)c1)c1ccccc1
InChIKey: ZERMSGGUXFLHOP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.33, ALogP 3.79, HBA 4, HBD 1, PSA 68.54, QED 0.7
Compound (SMILES): O=C(O)CSCC(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIKey: CVWKBQNDZPKAFZ-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 372.16, ALogP 3.22, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): COc1ccccc1C(=O)N1CCN=C1SC
InChIKey: XFLRREGUBNZCKM-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 250.32, ALogP 1.87, HBA 4, HBD 0, PSA 41.9, QED 0.8
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccccn1
InChIKey: NLJORJXAWLJIAW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.49, ALogP 3.06, HBA 6, HBD 1, PSA 73.74, QED 0.71
Compound (SMILES): Cc1cc2nc(N3C(=O)CNC3=S)sc2cc1C
InChIKey: BFZZHFNBZUIYAN-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 277.37, ALogP 2.13, HBA 4, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): O=C(c1ccccc1)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIKey: QUOSATNCPHOVHU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.32, ALogP 3.28, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): c1ccc(Cn2nnc3c(N4CCc5ccccc54)ncnc32)cc1
InChIKey: WKMZYYGTJZCIOS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 328.38, ALogP 2.96, HBA 6, HBD 0, PSA 59.73, QED 0.58
Compound (SMILES): CCOC(=O)c1cc2sccc2n1Cc1ccccc1
InChIKey: GGZMKBBXTLBXLL-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 285.37, ALogP 3.93, HBA 4, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cc(OC)cc(OC)c1
InChIKey: QGUBTIAVPHOMPM-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 430.56, ALogP 3.86, HBA 8, HBD 1, PSA 78.27, QED 0.39
Compound (SMILES): Cc1cccc(Cc2cnc(NC(=O)C3=NCCN3)s2)c1
InChIKey: JBPPSAPPFSLGJU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.39, ALogP 1.98, HBA 5, HBD 2, PSA 66.38, QED 0.91
Compound (SMILES): COCC(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: RABAWWKIAJPEJX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 328.39, ALogP 0.73, HBA 5, HBD 2, PSA 93.73, QED 0.77
Compound (SMILES): CSc1cccc(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)c1
InChIKey: DRSUWKFLUSTKMR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.56, ALogP 4.44, HBA 5, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): CC(=O)N1CCN(CCN/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)CC1
InChIKey: YVGFNJPJCJYIEE-GHRIWEEISA-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 415.52, ALogP 0.38, HBA 6, HBD 2, PSA 84.99, QED 0.31
Compound (SMILES): CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCCN(CC)CC)c2c1C
InChIKey: DSWQJDLZRNCMNJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.52, ALogP 2.65, HBA 9, HBD 1, PSA 93.65, QED 0.6
Compound (SMILES): CCc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIKey: DVIQWYSKIBVWPB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 479, ALogP 4.26, HBA 5, HBD 1, PSA 92.78, QED 0.6
Compound (SMILES): Nc1ccccc1-n1cccc1
InChIKey: GDMZHPUPLWQIBD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 158.2, ALogP 2.06, HBA 2, HBD 1, PSA 30.95, QED 0.63
Compound (SMILES): CS(=O)(=O)c1cnc(-c2cccnc2)nc1N
InChIKey: ALMCOMVHBIBDCW-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 250.28, ALogP 0.52, HBA 6, HBD 1, PSA 98.83, QED 0.83
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccco2)c1
InChIKey: YIXCPFFSKYBCHP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.59, ALogP 2.27, HBA 7, HBD 2, PSA 104.12, QED 0.6
Compound (SMILES): O=C(CSc1n[nH]c2c3ccccc3nc-2n1)NC1CCCCC1
InChIKey: XLXOYYBJRSVAPX-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 341.44, ALogP 3, HBA 5, HBD 2, PSA 83.56, QED 0.71
Compound (SMILES): CN(C)C(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccco1
InChIKey: UOCNPGIUOWZXAA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 356.45, ALogP 2.69, HBA 6, HBD 0, PSA 64.16, QED 0.61