lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(=O)n(C)c(=O)n1CCCNc1ccccc1.O=C(O)C(=O)O
InChIKey: NZRCAWXFDSFEAU-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 273.34, ALogP 1.36, HBA 5, HBD 1, PSA 56.03, QED 0.84
Compound (SMILES): CC1=NC(=O)C(N=Nc2cccc(O)c2)N1c1ccccc1
InChIKey: CZUYVTIUFCKFLQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.31, ALogP 3.27, HBA 5, HBD 1, PSA 77.62, QED 0.88
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)NCc2ccc3c(c2)OCO3)c(C)n1C
InChIKey: LZXVMXBVAXOHJU-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 358.39, ALogP 2.48, HBA 6, HBD 1, PSA 78.79, QED 0.83
Compound (SMILES): CCN1CCN(CCCNC(=O)Cn2cc3c(n2)CCCC3)CC1
InChIKey: CBAHDYBUKAQOBI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.48, ALogP 0.91, HBA 5, HBD 1, PSA 53.4, QED 0.75
Compound (SMILES): CCCc1ccc(C(C)NC(=O)c2cnccn2)cc1
InChIKey: SQBUYBCBGIYKRO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.35, ALogP 2.92, HBA 3, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): CC1(C)CC(=O)c2sc(NC(=O)C3COc4ccccc4O3)nc2C1
InChIKey: VERXGEKUNBIOLR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.42, ALogP 3.08, HBA 6, HBD 1, PSA 77.52, QED 0.89
Compound (SMILES): CCCCc1ccc(NC(=O)CC(C)(C)C)cc1
InChIKey: LHRMJIAMEWRPOV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 247.38, ALogP 4.4, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(CSCc1cccc(CSCC(=O)Nc2ccc3ccccc3c2)n1)Nc1ccc2ccccc2c1
InChIKey: ZGOOIKKVRQUFFH-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 537.71, ALogP 7.13, HBA 5, HBD 2, PSA 71.09, QED 0.2
Compound (SMILES): CC1Cc2nc(SCC(=O)NCc3ccco3)n(Cc3ccccc3)c(=O)c2S1
InChIKey: UBZLQSBXASCOTH-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 427.55, ALogP 3.33, HBA 7, HBD 1, PSA 77.13, QED 0.46
Compound (SMILES): CCCCCCCSc1cc(OC)c(CCNC)cc1OC.O=C(O)/C=C\C(=O)O
InChIKey: IGGYDCCELBGULX-BTJKTKAUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.52, ALogP 4.53, HBA 4, HBD 1, PSA 30.49, QED 0.45
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1
InChIKey: XJNDWPSMEKQHSX-UHFFFAOYSA-N
Target: Benomyl/methotrexate resistance protein (SINGLE PROTEIN), Candida albicans
UniProt: P28873
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Mdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  15600 nM (pChEMBL 4.807000160217285)
Descriptors: MW 523.95, ALogP 4.9, HBA 7, HBD 0, PSA 94.23, QED 0.47
Compound (SMILES): CCN(CC)C(=O)Cn1c(C)c(/C=C/c2cc[n+](C)cc2)c2ccccc21.[I-]
InChIKey: RKRGIYCVJXMEGC-UHFFFAOYSA-M
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.5, ALogP 3.81, HBA 2, HBD 0, PSA 29.12, QED 0.61
Compound (SMILES): CN1C(=O)/C(=C/c2ccccc2Cl)Sc2ccc(C(=O)NCc3cccnc3)cc21
InChIKey: DQWWOGMLOVWNHI-MTJSOVHGSA-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 435.94, ALogP 4.77, HBA 4, HBD 1, PSA 62.3, QED 0.6
Compound (SMILES): Cc1ccc2oc(C(=O)NCCC3CCCCO3)c(C)c2c1
InChIKey: RNHIRMITPLQJLV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.39, ALogP 3.74, HBA 3, HBD 1, PSA 51.47, QED 0.94
Compound (SMILES): Cc1ccc(C(=O)N2CCn3c(C)ccc3C2C)cc1
InChIKey: XABDVIIAQGVVNF-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 268.36, ALogP 3.32, HBA 2, HBD 0, PSA 25.24, QED 0.78
Compound (SMILES): CCSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2
InChIKey: OXQDDXDJGCOLHX-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 298.41, ALogP 4.51, HBA 4, HBD 0, PSA 49.82, QED 0.78
Compound (SMILES): Cc1ccc(-n2nnnc2-c2cnc(-c3cccnc3)nc2C(F)(F)F)cc1
InChIKey: SZVZCOQYVOJFOC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.34, ALogP 3.51, HBA 7, HBD 0, PSA 82.27, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(NCc2ccco2)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: VLHQSVTXMIXZBR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.51, ALogP 3.16, HBA 6, HBD 2, PSA 100.88, QED 0.58
Compound (SMILES): COc1cccc(-c2nc(C[S+]([O-])CC(=O)O)c(C)o2)c1
InChIKey: KZTOCSCQOARFRW-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 309.34, ALogP 1.99, HBA 5, HBD 1, PSA 95.62, QED 0.82
Compound (SMILES): COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCc2ccccc2)ccc1O
InChIKey: PTQHVARRUNAAOA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.46, ALogP 4.12, HBA 6, HBD 2, PSA 100.21, QED 0.54
Compound (SMILES): CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCc3ccc(Cl)cc3)c2c1C
InChIKey: ZYSMPTUHBIMKRI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 7656 nM (pChEMBL 5.119999885559082)
Descriptors: MW 433.92, ALogP 4.16, HBA 8, HBD 1, PSA 90.41, QED 0.56
Compound (SMILES): O=C(c1cccc(-c2nnc(-c3ccccc3)o2)c1)N1CCCCC1
InChIKey: JHQPNMZKWLVODC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.39, ALogP 4.03, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1cc(C)on1
InChIKey: GALHJZGIJFXHCI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 266.28, ALogP 2.08, HBA 6, HBD 1, PSA 81.43, QED 0.86
Compound (SMILES): Cc1sc2ncnc(NCC(O)c3ccc([N+](=O)[O-])cc3)c2c1C
InChIKey: AXWSXUZKVHSKRB-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 344.4, ALogP 3.36, HBA 7, HBD 2, PSA 101.18, QED 0.54
Compound (SMILES): N#CC(c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1ccccc1
InChIKey: LXJATJNQASEKPX-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 378.46, ALogP 3.27, HBA 6, HBD 0, PSA 86.95, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)Oc1ccc(C(C)C)cc1
InChIKey: SZUAYFDDKTZDHG-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.33, ALogP 4.04, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): N#Cc1c(N)n(C2CCCCC2)c2nc3ccccc3nc12
InChIKey: BTXXNGUZHZKTAY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.36, ALogP 3.54, HBA 5, HBD 1, PSA 80.52, QED 0.74
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIKey: PGGQXUGPYJVIRG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 537.66, ALogP 5.1, HBA 7, HBD 1, PSA 105.67, QED 0.3
Compound (SMILES): CCCCn1nnc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)n1
InChIKey: XELOWJGIMDYSFV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.79, ALogP 3.64, HBA 6, HBD 1, PSA 85.84, QED 0.74
Compound (SMILES): COc1ccc(C(=O)N2CCn3c(C)ccc3C2C)cc1
InChIKey: SHRNZOSVUFQKPB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.36, ALogP 3.02, HBA 3, HBD 0, PSA 34.47, QED 0.85
Compound (SMILES): COc1ccc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc1
InChIKey: BPUDGWCIWMDOJT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.36, ALogP 3.1, HBA 6, HBD 1, PSA 89.75, QED 0.62
Compound (SMILES): Cc1c(C(=O)OCC2CCCO2)[nH]c2c1C(=O)CC(c1ccco1)C2
InChIKey: ZHDLUAUXYMUFKZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.38, ALogP 3.16, HBA 5, HBD 1, PSA 81.53, QED 0.86
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: MXXRDWVBIHPMFX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.77, ALogP 4.59, HBA 4, HBD 0, PSA 49.62, QED 0.57
Compound (SMILES): Cc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)o1
InChIKey: VAYWSYYFZNECBO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.46, ALogP 4.45, HBA 5, HBD 1, PSA 84.58, QED 0.79
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(Cl)cc1
InChIKey: TWBABRJLWCBTBS-BQYQJAHWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 209.68, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): CC1CCCC(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=O)[nH]c3c2)C1C
InChIKey: JGUMGGFTYRSCNL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 399.49, ALogP 2.42, HBA 5, HBD 2, PSA 93.19, QED 0.83
Compound (SMILES): O=C(CN1C(=O)C2CC=C(Cl)CC2C1=O)NCc1ccccc1
InChIKey: YSGCOZBFQCLQTM-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.79, ALogP 1.82, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): Cc1cc(Nc2nc3ccccc3nc2O)n(-c2ccccc2)n1
InChIKey: NRWADAPEQHAWLP-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 317.35, ALogP 3.57, HBA 6, HBD 2, PSA 75.86, QED 0.6
Compound (SMILES): Cn1c(NCc2ccco2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C
InChIKey: QDPRFPKTZHYMBR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 444.29, ALogP 2.45, HBA 8, HBD 1, PSA 86.99, QED 0.51
Compound (SMILES): CSc1nc(O)c2cnn(-c3ccc(C)c(C)c3)c2n1
InChIKey: NJTNBDBAOMVXIA-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.36, ALogP 2.86, HBA 6, HBD 1, PSA 63.83, QED 0.58
Compound (SMILES): Cc1ccc2cc(CN(CC(C)C)C(=O)C3CCCO3)c(O)nc2c1
InChIKey: PTZWSNNLVUNWIL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.44, ALogP 3.41, HBA 4, HBD 1, PSA 62.66, QED 0.9
Compound (SMILES): C=CCn1c(O)c(CN2CCCCC2)c(C)c(C#N)c1=O
InChIKey: GOEPJSIMTAAAGV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.36, ALogP 1.91, HBA 5, HBD 1, PSA 69.26, QED 0.86
Compound (SMILES): Cn1c(CSCc2ccccc2Cl)nnc1SCC(=O)Nc1nccs1
InChIKey: RFFNHYPTXHTTLV-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 425.99, ALogP 4.09, HBA 8, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): Cc1n[nH]c2c1C(c1ccsc1C)C(C#N)=C(N)O2
InChIKey: CRXCTRCVYDJYIL-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 272.33, ALogP 2.31, HBA 5, HBD 2, PSA 87.72, QED 0.83
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCC3)c1cc([N+](=O)[O-])ccc1F
InChIKey: KBXNHBUWZZOSDM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.35, ALogP 3.03, HBA 6, HBD 1, PSA 107.13, QED 0.55
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1c[nH]c(C(=O)NNc2cccc(Cl)n2)c1
InChIKey: DDPHVBHEVMDYQX-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.22, ALogP 3.7, HBA 4, HBD 3, PSA 86.88, QED 0.36
Compound (SMILES): O=C1CC(N2CCOCC2)C(=O)N1c1ccccc1Cl
InChIKey: FUWASKHJRKOVQG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.74, ALogP 1.3, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): Oc1c(CN2CCc3ccccc3C2)cc(Cl)c2cccnc12
InChIKey: GINDUKKWVPOXHU-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 324.81, ALogP 4.15, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): COC(=O)c1cc2ccsc2n1CC(=O)Nc1cc(C)cc(C)c1
InChIKey: JYASSAJMPVVMHV-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 342.42, ALogP 3.74, HBA 5, HBD 1, PSA 60.33, QED 0.73
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cc(C)on2)n1
InChIKey: FVEJIAQBCVTZMO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 484.46, ALogP 3.66, HBA 8, HBD 1, PSA 124.28, QED 0.48
Compound (SMILES): CCOC(=O)N1CCC(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: WKVPOCJWCZSIQB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 489.99, ALogP 4.12, HBA 7, HBD 2, PSA 113.52, QED 0.54
Compound (SMILES): CCOC(=O)C(=NC1CCS(=O)(=O)C1)NNc1cc(Cl)ccc1Cl
InChIKey: NLTPENPOJRQPCO-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 394.28, ALogP 2.06, HBA 6, HBD 2, PSA 96.86, QED 0.35
Compound (SMILES): O=C(NNc1nc(-c2ccccc2)c2cc(Br)ccc2n1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: ASHSESUCUGOIOS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 566.48, ALogP 4.99, HBA 6, HBD 2, PSA 104.29, QED 0.32
Compound (SMILES): O=C1C2C3C=CC(CNS(=O)(=O)c4ccccc4)(O3)C2C(=O)N1c1ccc(Cl)cc1
InChIKey: YGAKRXYRDKCSCD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.9, ALogP 2.13, HBA 5, HBD 1, PSA 92.78, QED 0.56
Compound (SMILES): CC[n+]1c(/C=C/c2c[nH]c3ccccc23)ccc2cc(C)ccc21.[I-]
InChIKey: ZMXYZOLBPVPXBC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.42, ALogP 5.11, HBA 0, HBD 1, PSA 19.67, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(/C=C(\CCC(=O)O)c3nc4ccccc4s3)c2)cc1
InChIKey: VOYVZKMRCLUBFD-XDJHFCHBSA-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 458.54, ALogP 5.96, HBA 5, HBD 2, PSA 88.52, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4cccc(C(=O)O)c4)c3C)C2=O)cc1
InChIKey: JLVGEQMKLSAPSI-LPYMAVHISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 472.5, ALogP 3.63, HBA 5, HBD 3, PSA 120.74, QED 0.37
Compound (SMILES): O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCC3COc4ccccc4O3)ccc21
InChIKey: SKHOPFMMWPBSMR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.48, ALogP 2.1, HBA 5, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): O=C(NC1CCCCC1)C(=S)NCCc1ccccc1
InChIKey: FCKGXNSHPSQWQB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 2408 nM (pChEMBL 5.619999885559082)
Descriptors: MW 290.43, ALogP 2.6, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): O=C(CSc1ccc2c(c1)OCCO2)Nc1ccc(Cl)cn1
InChIKey: YJVLESGPLXAAJZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.8, ALogP 3.24, HBA 5, HBD 1, PSA 60.45, QED 0.87
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1cccc(F)c1
InChIKey: SAIPTACJMNKEFS-CMDGGOBGSA-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 373.38, ALogP 3.39, HBA 5, HBD 1, PSA 85.46, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)C2CCCCC2)n(-c2nc3ccccc3[nH]2)n1
InChIKey: CTPFURWBGHTXHN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 323.4, ALogP 3.58, HBA 4, HBD 2, PSA 75.6, QED 0.77
Compound (SMILES): N#CC1=C(Nc2ccccc2Cl)SC(c2ccccc2O)NC1=O
InChIKey: QWPLHAQEFMZNBK-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.82, ALogP 3.75, HBA 5, HBD 3, PSA 85.15, QED 0.78
Compound (SMILES): O=C(NNc1ccc(O)cc1)c1ccc(Br)cc1
InChIKey: MORVWFLDLASWHJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.15, ALogP 2.91, HBA 3, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): O=C(O)Cc1ccc(N=Nc2c(O)c(C(=O)O)cc3ccccc23)cc1
InChIKey: UNQQNQMZKMGLBJ-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 350.33, ALogP 4.29, HBA 5, HBD 3, PSA 119.55, QED 0.59
Compound (SMILES): CCc1ccc2nc3sc(C(=O)Nc4nnc(CC)s4)c(N)c3cc2c1
InChIKey: XWKGNOUKUBVIEF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.5, ALogP 4.26, HBA 7, HBD 2, PSA 93.79, QED 0.55
Compound (SMILES): Fc1ccc(N2CCN(c3nc(-c4ccco4)cc(C(F)(F)F)n3)CC2)cc1
InChIKey: NUNIQSBBAYIAFO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 392.36, ALogP 4.22, HBA 5, HBD 0, PSA 45.4, QED 0.62
Compound (SMILES): CC(=O)c1c(O)cc2n(c1=O)-c1ccc(Cl)cc1C2(C)C
InChIKey: JVHASRFYKMKDIN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.75, ALogP 3.04, HBA 4, HBD 1, PSA 59.3, QED 0.82
Compound (SMILES): CCn1ccnc1CN(C)Cc1cn(-c2cccc(C)c2)nc1-c1cccc(F)c1
InChIKey: PTIXJUZANCPWHQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.51, ALogP 4.84, HBA 5, HBD 0, PSA 38.88, QED 0.44
Compound (SMILES): FC(F)(F)Oc1ccc(NC(S)=Nc2ccccc2N2CCOCC2)cc1
InChIKey: ANVKXCZSHDOQQI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.42, ALogP 4.45, HBA 4, HBD 2, PSA 46.09, QED 0.45
Compound (SMILES): CC1CCCCC1NC(=S)NC(=O)c1ccccc1Br
InChIKey: NKLNOFMQXXTAHD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 355.3, ALogP 3.63, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CC(C)Cn1c(=O)c(C(=O)NCc2ccccn2)c(O)c2ccccc21
InChIKey: PVXZFYTYJYJTMD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.41, ALogP 2.69, HBA 5, HBD 2, PSA 84.22, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: BZIBYMFNNORHGC-DEOSSOPVSA-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 577.68, ALogP 3.92, HBA 7, HBD 4, PSA 151.51, QED 0.17
Compound (SMILES): Cc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C
InChIKey: MHRQSOFEDHQMIG-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 291.35, ALogP 3.74, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CC(=O)c1sc2nc(-c3ccc(C)cc3)c3c(c2c1N)CCCC3
InChIKey: ZHSCIBUUPZLMQV-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 336.46, ALogP 4.94, HBA 4, HBD 1, PSA 55.98, QED 0.67
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2cn3cccc(C)c3n2)s1
InChIKey: KBGVASWUQUCTPY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.45, ALogP 2.75, HBA 5, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): N#Cc1nc(-c2ccccc2F)oc1NCc1cccc2c1OCO2
InChIKey: DEXYAUWRJWDHRS-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 337.31, ALogP 3.69, HBA 6, HBD 1, PSA 80.31, QED 0.78
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)nc1n2CCSC1
InChIKey: VDRCQFSWVHTUKQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.38, ALogP 3.02, HBA 4, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1
InChIKey: RTRWWRFAKXNNTO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.48, ALogP 2.63, HBA 7, HBD 0, PSA 99.89, QED 0.31
Compound (SMILES): O=c1c([N+](=O)[O-])c[n-]c2nc(-c3ccncc3)nn12.[Na+]
InChIKey: CWEOLGTYVFEXFY-UHFFFAOYSA-M
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.2, ALogP 0.39, HBA 7, HBD 1, PSA 119.08, QED 0.52
Compound (SMILES): CC1(C)CC(=O)C(C(=O)CCCCC(=O)C2C(=O)CC(C)(C)CC2=O)C(=O)C1
InChIKey: WYLIIXXBYSXLGN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 390.48, ALogP 2.83, HBA 6, HBD 0, PSA 102.42, QED 0.49
Compound (SMILES): Cc1ccc2nc3c(c(N)c2c1)CCN3c1ccccc1.O=C(O)C(=O)O
InChIKey: KNPMUVPRFGXASX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.36, ALogP 3.82, HBA 3, HBD 1, PSA 42.15, QED 0.73
Compound (SMILES): Nc1ccc2c(c1Cl)C(=O)c1ccc(N)c(Cl)c1C2=O
InChIKey: LXFJUBBVCGEBBW-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 307.14, ALogP 2.93, HBA 4, HBD 2, PSA 86.18, QED 0.63
Compound (SMILES): CC1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)C1
InChIKey: YGWLDMTVPHQFIX-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 433.92, ALogP 2.51, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): Cc1cccc(NCc2ccc(O)c3ncccc23)c1
InChIKey: JLPQSUOMAMDKBF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.33, ALogP 3.86, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NS(=O)(=O)c1ccc(F)cc1
InChIKey: DLJJFDCFKSCQHO-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 362.38, ALogP 3.2, HBA 4, HBD 2, PSA 88.26, QED 0.7
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc(CN2CCOCC2)cc1
InChIKey: ZNJHVYUEUYXHNI-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 328.46, ALogP 3.14, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): Cc1nc2c(S(=O)(=O)c3ccccc3)cnn2c(C)c1C
InChIKey: GTWKIJQUIGUSCP-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 301.37, ALogP 2.49, HBA 5, HBD 0, PSA 64.33, QED 0.73
Compound (SMILES): Cc1ccc2oc3c(c(=O)c2c1)C(c1cccs1)N(CCCN(C)C)C3=O
InChIKey: OPMKPUQAGYVFLJ-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 382.49, ALogP 3.66, HBA 5, HBD 0, PSA 53.76, QED 0.68
Compound (SMILES): Cc1nc2ccc3nc(NC(=O)c4ccco4)sc3c2s1
InChIKey: SDRPTDZWTZMEFI-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 315.38, ALogP 4.06, HBA 6, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): CC(=O)c1sc2nsc(SCCN3CCOCC3)c2c1N
InChIKey: VPDXSKSEJKNOIA-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 343.5, ALogP 2.57, HBA 8, HBD 1, PSA 68.45, QED 0.66
Compound (SMILES): Cc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)cc1
InChIKey: LFLAWWCWAWCTAM-SUIAZJLOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64591 nM (pChEMBL 4.190000057220459)
Descriptors: MW 377.47, ALogP 4.06, HBA 5, HBD 1, PSA 73.81, QED 0.82
Compound (SMILES): COc1ccc(CCN=C(S)Nc2cc(C)cc(C)c2)cc1
InChIKey: KEJMDYHBSQXUBG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.45, ALogP 4.25, HBA 2, HBD 2, PSA 33.62, QED 0.49