lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2csc(Nc3cccc(C)n3)n2)cc1
InChIKey: GSZNPOCHMGYKJM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 297.38, ALogP 4.27, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): c1cnn(-c2cncc(-n3cccn3)n2)c1
InChIKey: DRODYRLLEVCLTL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 212.22, ALogP 0.85, HBA 6, HBD 0, PSA 61.42, QED 0.63
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CCN1CC(C)OC(C)C1.O=C(O)C(=O)O
InChIKey: SOOUFMVILMQIDH-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 430.57, ALogP 4.34, HBA 6, HBD 1, PSA 67.87, QED 0.66
Compound (SMILES): C=CCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: GCCYDDSBAZSGKS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.46, ALogP 1.46, HBA 9, HBD 0, PSA 88.12, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccccc1[N+](=O)[O-]
InChIKey: VOHCIYHLKOBESX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 411.37, ALogP 3.47, HBA 7, HBD 2, PSA 132.94, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(O)n2)cc1C
InChIKey: WBPCRVMRAAMQSQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.51, ALogP 4.43, HBA 5, HBD 2, PSA 75.11, QED 0.48
Compound (SMILES): COc1cccc(CN(CC2CCCO2)C(=O)c2cc3ccccc3oc2=O)c1
InChIKey: RMXLRJIDUXORBX-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 393.44, ALogP 3.62, HBA 5, HBD 0, PSA 68.98, QED 0.6
Compound (SMILES): CNC(=O)/C(C#N)=C/c1cn(CC(=O)NCc2ccco2)c2ccccc12
InChIKey: GIQNUSVXKUTHRY-NTEUORMPSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 362.39, ALogP 2.2, HBA 5, HBD 2, PSA 100.06, QED 0.52
Compound (SMILES): O=C1CC(N(C(=O)c2ccco2)c2cccc(Cl)c2)C(=O)N1c1cccc(Cl)c1
InChIKey: AKCCITROBHTZLQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.26, ALogP 4.57, HBA 4, HBD 0, PSA 70.83, QED 0.57
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN3CCCC3)c3cc(OC)c(OC)c(OC)c3)c(OC)cc(OC)c12
InChIKey: BNFZUJXLJVBSSL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 553.7, ALogP 6.19, HBA 8, HBD 0, PSA 79.6, QED 0.17
Compound (SMILES): Cc1csc(=O)n1CC(=O)OCC(=O)NNC(=O)c1ccccc1
InChIKey: NDHUEVDICHCJPK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.37, ALogP 0.22, HBA 7, HBD 2, PSA 106.5, QED 0.59
Compound (SMILES): CN(c1ccc(OCC(=O)OCC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1cccs1
InChIKey: RAMJUZNZGBDDOO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.53, ALogP 3.13, HBA 7, HBD 1, PSA 102.01, QED 0.49
Compound (SMILES): CCn1cc(CCCC(=O)NCc2cccnc2)c2ccccc21
InChIKey: MVUTVJFSRDLKLV-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 321.42, ALogP 3.7, HBA 3, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccco1
InChIKey: AFGUBGJGDLCTHC-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 349.37, ALogP 1, HBA 6, HBD 3, PSA 101.83, QED 0.55
Compound (SMILES): CCOC(=O)c1c(NC(=O)COc2ncnc3ccccc23)sc(C)c1C
InChIKey: UYALLXWKEKJHQP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.45, ALogP 3.5, HBA 7, HBD 1, PSA 90.41, QED 0.65
Compound (SMILES): COc1ccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCC4)cc1
InChIKey: NDJRQAYOONYZHS-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 406.49, ALogP 3.24, HBA 7, HBD 0, PSA 61.12, QED 0.67
Compound (SMILES): CC(=O)SC(C[N+](=O)[O-])c1cn(C(C)=O)c2ccccc12
InChIKey: HUTFFQPOGUXDQI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 306.34, ALogP 2.9, HBA 6, HBD 0, PSA 82.21, QED 0.64
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cc(Cl)ccc4C)CC3)ccc21
InChIKey: LZKBRRHUHFSEOQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.99, ALogP 3.46, HBA 4, HBD 0, PSA 60.93, QED 0.72
Compound (SMILES): Cc1ccc(C2CCN(C(=O)Nc3ccc(F)cc3)C2)cc1
InChIKey: JZPSLWKKLRSTEL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.36, ALogP 4.16, HBA 1, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Cc1ccc2cc(CCNC(=O)C(=O)c3c(C)[nH]c4ccccc34)c(O)nc2c1
InChIKey: HPRCOUYKVCOOBH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 387.44, ALogP 3.58, HBA 4, HBD 3, PSA 95.08, QED 0.36
Compound (SMILES): CC(=O)N1CCCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)CC1
InChIKey: DUBAWDARGOBXBP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.89, ALogP 3.77, HBA 4, HBD 0, PSA 66.65, QED 0.66
Compound (SMILES): COC(=O)C(=C/C(C)=C/c1cccnc1)C(=O)OC
InChIKey: KBMWBQRCRNGNCE-JXMROGBWSA-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 261.28, ALogP 1.76, HBA 5, HBD 0, PSA 65.49, QED 0.27
Compound (SMILES): O=C(O)c1cc(=O)c2cc(Cl)ccc2o1
InChIKey: HALQFUWRVXLBIS-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 224.6, ALogP 2.14, HBA 3, HBD 1, PSA 67.51, QED 0.81
Compound (SMILES): CC(=O)C(Sc1nnnn1-c1ccc(O)cc1)c1ccccc1
InChIKey: GMTOLUXTWCCHGO-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 326.38, ALogP 2.79, HBA 7, HBD 1, PSA 80.9, QED 0.73
Compound (SMILES): O=C(COc1c(Br)cc(Br)c2cccnc12)N1CCc2ccccc2C1
InChIKey: WNCKJLJNOLSWNI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.17, ALogP 4.72, HBA 3, HBD 0, PSA 42.43, QED 0.55
Compound (SMILES): NC1=C(c2ccccc2)C(=O)CN1CCCO
InChIKey: PMQJXEZLFAAMKY-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 232.28, ALogP 0.58, HBA 4, HBD 2, PSA 66.56, QED 0.8
Compound (SMILES): Sc1nnc2c3ccccc3n(CCc3ccccc3)c2n1
InChIKey: JZMKJONDRDUVGT-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 306.39, ALogP 3.51, HBA 5, HBD 1, PSA 43.6, QED 0.59
Compound (SMILES): CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(Cc2nccn2CC)C1
InChIKey: QRLBNTRWGGBHSH-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 385.51, ALogP 3.3, HBA 6, HBD 0, PSA 56.59, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)C2C(c3cccs3)NC(=O)NC2(O)C(F)(F)F)cc1
InChIKey: UCMYEYOMPOHFNP-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 384.38, ALogP 3.16, HBA 4, HBD 3, PSA 78.43, QED 0.71
Compound (SMILES): O=C(NC1=Nc2cccc3cccc(c23)N1)c1ccc(Cl)cc1
InChIKey: HUWMNTZUZBZPTO-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 321.77, ALogP 4.34, HBA 3, HBD 2, PSA 53.49, QED 0.7
Compound (SMILES): CCNC(=O)NC1(C(=O)Nc2ccc3c(c2)CCC3)CCCCC1
InChIKey: LPVMIPPFTCURMH-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 329.44, ALogP 3.14, HBA 2, HBD 3, PSA 70.23, QED 0.79
Compound (SMILES): COc1c(C)cccc1C(=O)Nc1ccc(CN2CCCCC2)cc1
InChIKey: ZZIWPLYEKYTYJK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.45, ALogP 4.24, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): COc1ccc2cc(C(=O)N3CCOCC3)sc(=O)c2c1OC
InChIKey: NVEBLKXNXPZVPS-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 335.38, ALogP 1.75, HBA 6, HBD 0, PSA 65.07, QED 0.85
Compound (SMILES): COc1ccc(/C=C2\SC(=N)N(c3nccs3)C2=O)cc1OC
InChIKey: WEDLBIIPKYTHPW-PPDFBGJRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.42, ALogP 3.22, HBA 7, HBD 1, PSA 75.51, QED 0.86
Compound (SMILES): CCN=C(S)N(Cc1cc2cc(C)ccc2nc1O)C1CCCC1
InChIKey: LYMUIDLYMAQRQI-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 343.5, ALogP 4.3, HBA 3, HBD 2, PSA 48.72, QED 0.49
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)NN=C2CCCCCCC2)c1
InChIKey: VFIZJFPYDWGGKX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.47, ALogP 4.71, HBA 3, HBD 1, PSA 50.69, QED 0.79
Compound (SMILES): O=C(c1cccs1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIKey: HSWFULWXVCRISA-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 423.5, ALogP 4.19, HBA 4, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(C(c2cccnc2)N2CCN(CCO)CC2)cc(C(C)(C)C)c1O
InChIKey: BCZBEPCVKBTUCC-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 425.62, ALogP 4.08, HBA 5, HBD 2, PSA 59.83, QED 0.76
Compound (SMILES): Brc1ccc(-c2noc(COc3ccc4ccccc4c3)n2)o1
InChIKey: ZPBQWWORHUMUCN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.19, ALogP 4.82, HBA 5, HBD 0, PSA 61.29, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccco1)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIKey: SUZNSWYXPAZGRN-VOTSOKGWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.32, ALogP 3.27, HBA 4, HBD 0, PSA 67.59, QED 0.69
Compound (SMILES): Cc1ccc(C(C)c2c(C)c([N+](=O)[O-])cc(C)c2[N+](=O)[O-])cn1
InChIKey: MJPYHZZWNGRGOF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 315.33, ALogP 3.98, HBA 5, HBD 0, PSA 99.17, QED 0.63
Compound (SMILES): COc1cccc(CN(CC2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1
InChIKey: SHAFHOTVDHWSJC-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 468.6, ALogP 2.32, HBA 6, HBD 0, PSA 93.22, QED 0.56
Compound (SMILES): C=CCSc1nc(N)c(C#N)c(-c2ccccc2)c1C#N
InChIKey: WITWZKKEIQTYNL-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 292.37, ALogP 3.35, HBA 5, HBD 1, PSA 86.49, QED 0.69
Compound (SMILES): Cc1cccnc1-n1c(C)nc2ccccc2c1=O
InChIKey: LZORTVCIUAAACZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 251.29, ALogP 2.4, HBA 4, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2cccc(F)c2)cc1
InChIKey: DVKHNJWYDRJVDF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.28, ALogP 3.26, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): COc1ccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)cc1Cl
InChIKey: PEUNWKYKBOFBPY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 531.55, ALogP 6.54, HBA 4, HBD 1, PSA 32.67, QED 0.3
Compound (SMILES): COc1ccc2cc(C3(C)NC(=O)NC3=O)ccc2c1
InChIKey: UONGVWKSHLMDJS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 270.29, ALogP 1.9, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN(C1CCCCC1)S(C)(=O)=O
InChIKey: UITMQXRWLMUOST-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 338.47, ALogP 2.24, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccco1
InChIKey: KIYSYRINYXDSQP-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 372.41, ALogP 2.58, HBA 8, HBD 1, PSA 91.41, QED 0.69
Compound (SMILES): COc1c(C(=O)N2CCCC2)ccc2ccccc12
InChIKey: SXCDTFAHXXOIKN-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 255.32, ALogP 3.08, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): O=C(CCl)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIKey: NYZGTUCQLQLOTI-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 332.74, ALogP 2.84, HBA 4, HBD 2, PSA 76.66, QED 0.84
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)CCc3cn[nH]c3)C2)cc1
InChIKey: ZHRBCMZOXWEKOA-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 328.42, ALogP 2.45, HBA 4, HBD 2, PSA 70.25, QED 0.85
Compound (SMILES): c1ccc(C(c2nnnn2C2CCCCC2)N2CCc3ccccc3C2)nc1
InChIKey: NAOKADXNRCMONT-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 374.49, ALogP 3.72, HBA 6, HBD 0, PSA 59.73, QED 0.7
Compound (SMILES): COC(=O)c1ccc(N)cc1O
InChIKey: QQOXBFUTRLDXDP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 167.16, ALogP 0.76, HBA 4, HBD 2, PSA 72.55, QED 0.48
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIKey: DJOZCTKLZNFKOH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.36, ALogP 2.17, HBA 5, HBD 0, PSA 89.75, QED 0.59
Compound (SMILES): CSc1ccccc1NC(=O)Nc1cccc(Cl)c1C
InChIKey: MXFZVMXWLDCGHD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 306.82, ALogP 5.01, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): N#CCSc1nnc(C2CCCCC2)n1Cc1ccccc1
InChIKey: ZCNZXSIGAXAFPC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 312.44, ALogP 3.99, HBA 5, HBD 0, PSA 54.5, QED 0.78
Compound (SMILES): O=C(NCc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: ZGGKMGIXCJNGBJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.9, ALogP 3.2, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cc1cc(C)n2c3c(c(C#N)c2n1)CCCC3
InChIKey: JYPUZBCTJJJTNJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 225.29, ALogP 2.7, HBA 3, HBD 0, PSA 41.09, QED 0.69
Compound (SMILES): COc1ccc(C2=NOC(C(=O)N3CCCCCC3)C2)cc1OC
InChIKey: WAWPQSYOIXCGBC-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. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 332.4, ALogP 2.6, HBA 5, HBD 0, PSA 60.36, QED 0.85
Compound (SMILES): Clc1cccc(CSc2nnc(-c3sccc3-n3cccc3)o2)c1
InChIKey: AYRSAAWZKZRUTO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.89, ALogP 5.53, HBA 6, HBD 0, PSA 43.85, QED 0.43
Compound (SMILES): CCNCC(=O)N1c2ccccc2CCc2ccc(NC(C)=O)cc21
InChIKey: NHXMIJPACPHZPF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.42, ALogP 3.02, HBA 3, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CCOc1ccc(NC(=O)c2cccnc2Cl)c([N+](=O)[O-])c1
InChIKey: UINVRURAUUPYSF-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 321.72, ALogP 3.29, HBA 5, HBD 1, PSA 94.36, QED 0.52
Compound (SMILES): CCN(CC)c1ccc2c(c1)oc(=O)c1c(Cl)cc(=O)oc12
InChIKey: ZDKLLWHULUEJNW-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.74, ALogP 3.4, HBA 5, HBD 0, PSA 63.66, QED 0.55
Compound (SMILES): CC1(C)COC(/C=C/c2cccc([N+](=O)[O-])c2)=N1
InChIKey: KZXOMDOFIZQGCR-VOTSOKGWSA-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 246.27, ALogP 2.82, HBA 4, HBD 0, PSA 64.73, QED 0.61
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIKey: JUBMBODUSQKJSJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 478.37, ALogP 3.53, HBA 5, HBD 2, PSA 93.09, QED 0.43
Compound (SMILES): CCOC(=O)CNS(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: KWHIEIVCWBRNNB-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. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 287.29, ALogP 0.23, HBA 5, HBD 2, PSA 109.77, QED 0.72
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccc(Br)o2)cc1
InChIKey: VXWVOGVDWGIQCK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.31, ALogP 5.1, HBA 5, HBD 0, PSA 55.04, QED 0.58
Compound (SMILES): COc1ccc(OC)c(-n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc3ccccc3c2=O)c1
InChIKey: LIFGACCMWJYQHC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 526.6, ALogP 2.78, HBA 9, HBD 2, PSA 142.61, QED 0.26
Compound (SMILES): C[C@H](NC(=O)c1ccccc1Cl)C(=O)NCc1cccs1
InChIKey: FPJVLEGPEPNPIR-JTQLQIEISA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.82, ALogP 2.84, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)OCc1ccc(C(=O)c2ccccc2)cc1
InChIKey: ZKKXBFOESAOZGS-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 373.41, ALogP 4.23, HBA 4, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): Cc1ccc(C2=NN3C(C(=O)c4ccccc4)Oc4ccccc4C3C2)cc1
InChIKey: KNUFSHCWERZOMD-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 368.44, ALogP 4.75, HBA 4, HBD 0, PSA 41.9, QED 0.63
Compound (SMILES): COC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCCC1
InChIKey: RASDSONMEOLGGU-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.43, ALogP 3.37, HBA 6, HBD 0, PSA 70.63, QED 0.67
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)cc1
InChIKey: YHNZLNPLPDSMDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.43, ALogP 1.84, HBA 7, HBD 0, PSA 76.38, QED 0.66
Compound (SMILES): CC(C)(C)NCc1cc(Br)ccc1OC1CCCC1.Cl
InChIKey: ZZDCCNDNOTZBBN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y1 (NPY-Y1). (Class of assay: confirmatory) [Related pubchem assays: 1040, 1255, 1254 ]
Measurement: IC50 = 7428 nM (pChEMBL 5.130000114440918)
Descriptors: MW 326.28, ALogP 4.66, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CCOC(=O)Cn1nc(-c2ccccc2)ccc1=O
InChIKey: MFPRPULKPSOYTD-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 258.28, ALogP 1.47, HBA 5, HBD 0, PSA 61.19, QED 0.78
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1
InChIKey: DRUYKVBODUCQAS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 450.54, ALogP 3.3, HBA 6, HBD 1, PSA 79.31, QED 0.62
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3cc(O)c(O)c(Br)c3)S2)cc1
InChIKey: MUQKQSJCEVWZCU-ZSOIEALJSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 serine protease expressed using Benzoyl-Nle-Lys-Arg-Arg-AMC as substrate measured preincubated for 3 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 390.26, ALogP 4.23, HBA 4, HBD 2, PSA 69.89, QED 0.59
Compound (SMILES): COc1cc2[nH]c(=O)n(CCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: ZPPRJKJMMZZSHR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 466.54, ALogP 1.88, HBA 7, HBD 2, PSA 105.66, QED 0.53
Compound (SMILES): NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)c1ccc(Cl)cc1
InChIKey: YNXJXNXYVPACCM-RIBGEGAISA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 567.43, ALogP 4.27, HBA 6, HBD 2, PSA 123.32, QED 0.44
Compound (SMILES): COC(=O)CN1CCN(C(=O)c2ccc(F)cc2)c2ccccc2C1
InChIKey: AKAHDSWAKABNAX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.37, ALogP 2.46, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
InChIKey: GMGNLXQMHWZPSL-QPJJXVBHSA-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 328.8, ALogP 2.49, HBA 4, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)NCc3cccs3)c2)cc1
InChIKey: ABCFHBLEYYCQHT-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 366.49, ALogP 4.53, HBA 3, HBD 2, PSA 61.96, QED 0.65
Compound (SMILES): COc1cc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCOCC3)o2)cc(OC)c1OC
InChIKey: KRRFGDDIQZKQCS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.54, ALogP 3.35, HBA 9, HBD 0, PSA 100.33, QED 0.51
Compound (SMILES): N#Cc1c(NC(=O)c2ccncc2)sc2c1CCC2
InChIKey: JTIXKECNYKAYAQ-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 269.33, ALogP 2.76, HBA 4, HBD 1, PSA 65.78, QED 0.91
Compound (SMILES): CC(C)Cc1nnc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)s1
InChIKey: WZBSWHZBPHRZHB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.48, ALogP 4.6, HBA 6, HBD 1, PSA 80.66, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3cccnc3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: GPISGNSHSLFUFB-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 411.46, ALogP 2.31, HBA 8, HBD 0, PSA 74.71, QED 0.47
Compound (SMILES): C=CCc1cccc(CNc2ccc(Br)cc2)c1O
InChIKey: VTCAYYAODRNKKJ-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 318.21, ALogP 4.5, HBA 2, HBD 2, PSA 32.26, QED 0.8
Compound (SMILES): COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(OC)cc2)cc1
InChIKey: MIDCVGIVBDLXSM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.42, ALogP 3.08, HBA 5, HBD 2, PSA 85.89, QED 0.75
Compound (SMILES): OCCC1CN(Cc2ccc(-c3ccco3)cc2)CCN1Cc1ccsc1
InChIKey: JHSBSXIBFOKABW-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 382.53, ALogP 4.08, HBA 5, HBD 1, PSA 39.85, QED 0.67
Compound (SMILES): CC1(C)CC(=O)C=C(NC2CCCCCCC2)C1
InChIKey: MNYRTJJMZYULRL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 249.4, ALogP 3.96, HBA 2, HBD 1, PSA 29.1, QED 0.8