lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CN(C(=O)COc2cccc([N+](=O)[O-])c2)c2ccccn2)o1
InChIKey: QQVFYVYZPQYJAE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.36, ALogP 3.5, HBA 6, HBD 0, PSA 98.71, QED 0.47
Compound (SMILES): O=C(O)CCCCCNC(=O)CCn1nnc2ccccc2c1=O
InChIKey: QHQXDCVOHFVFEO-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 332.36, ALogP 0.94, HBA 6, HBD 2, PSA 114.18, QED 0.66
Compound (SMILES): CP(=O)(OCCOc1ccccc1)OCCOc1ccccc1
InChIKey: KBIVRDXXIOFACV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.32, ALogP 4, HBA 5, HBD 0, PSA 53.99, QED 0.48
Compound (SMILES): Clc1ccc(-n2nnc(-c3cnc4ccccc4c3)n2)cn1
InChIKey: IUFPAMSLNOPOAE-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.73, ALogP 2.93, HBA 6, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): CCOC(=O)CSc1nnc(CNC(=O)c2ccco2)n1C
InChIKey: CBMCWKUDTUWENZ-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 324.36, ALogP 0.99, HBA 8, HBD 1, PSA 99.25, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Oc2ccccc2C(=O)N2CCOCC2)cc1
InChIKey: DMMPBBYAEFBHNV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 325.36, ALogP 2.69, HBA 4, HBD 0, PSA 55.84, QED 0.64
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)C1CCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MVEUSYKRGOCOEW-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 420.94, ALogP 1.19, HBA 5, HBD 1, PSA 100.62, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(SC)cc3OC)CC2)cc1
InChIKey: OYECZRNUALFJNZ-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 372.49, ALogP 3.39, HBA 5, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): CCOc1ccc(CN2CCN(Cc3cc4ccccc4[nH]3)CC2CCO)cc1
InChIKey: HYVUSMHYYSUJIS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.53, ALogP 3.64, HBA 4, HBD 2, PSA 51.73, QED 0.61
Compound (SMILES): COCCNC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21
InChIKey: FMODJSBRPWKRRB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.56, ALogP 3.03, HBA 7, HBD 1, PSA 89.35, QED 0.37
Compound (SMILES): CCC(C)NC(=O)CCS(=O)(=O)c1ccc(Br)s1
InChIKey: IUJXMGLNDNPNES-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.29, ALogP 2.59, HBA 4, HBD 1, PSA 63.24, QED 0.85
Compound (SMILES): CCN(CC)c1ncnc2c1cnn2C
InChIKey: RWJRDAVATGEWAL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 205.26, ALogP 1.21, HBA 5, HBD 0, PSA 46.84, QED 0.76
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)c1ccccc1
InChIKey: TYEAFCPAPCNRES-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 264.28, ALogP 2.28, HBA 4, HBD 0, PSA 51.96, QED 0.68
Compound (SMILES): CCOc1ccc(NC2SC(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: JXLMYAXVKLZYGE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 342.42, ALogP 3.72, HBA 5, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2cccnc2)=NO1
InChIKey: ZEPLKWCPXKSSGO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.88, ALogP 5.21, HBA 5, HBD 0, PSA 47.37, QED 0.64
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: QOKLWPUCDVDBCQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.41, ALogP 2.92, HBA 3, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): COc1ccc(CC(=O)ON=C(N)c2ccc(Br)cc2)cc1OC
InChIKey: BLGCLBLFPCULMZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.24, ALogP 2.87, HBA 5, HBD 1, PSA 83.14, QED 0.35
Compound (SMILES): Cn1c(=O)c(-c2ccccc2)c(O)c2ccccc21
InChIKey: CLKIYIWKKBDFBS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 251.29, ALogP 2.91, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)c1ccc2ccccc2c1
InChIKey: SCKYLISPOXJRGR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.4, ALogP 4.6, HBA 5, HBD 1, PSA 88.89, QED 0.24
Compound (SMILES): O=C(Cc1cccc([N+](=O)[O-])c1)NCc1nc2cccnc2n1Cc1ccc(F)cc1
InChIKey: VIPJBKQHSCHPNB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 419.42, ALogP 3.39, HBA 6, HBD 1, PSA 102.95, QED 0.37
Compound (SMILES): Cc1ccc(N(Cc2cc3cc(C)ccc3nc2O)C(=O)c2cccs2)cc1
InChIKey: RPIAMQCVVFOKEU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.49, ALogP 5.47, HBA 4, HBD 1, PSA 53.43, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCC4CCCO4)c3n2)cc1
InChIKey: HOVKKKSVEANXDC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 402.4, ALogP 3.25, HBA 6, HBD 1, PSA 77.75, QED 0.68
Compound (SMILES): COC(=O)c1c(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)sc(C)c1C
InChIKey: GIDXZXAABGJBOC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.47, ALogP 2.67, HBA 8, HBD 1, PSA 113.87, QED 0.58
Compound (SMILES): Oc1cc(OCc2ccccc2)ccc1-c1[nH]ncc1-c1ccccc1
InChIKey: KICYLOMHIDJZFF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.4, ALogP 5.03, HBA 3, HBD 2, PSA 58.14, QED 0.53
Compound (SMILES): N#CC1=C(N)Oc2cc(O)c(Cl)cc2C1c1ccccc1F
InChIKey: OXUFIHYOBGMXJW-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 316.72, ALogP 3.4, HBA 4, HBD 2, PSA 79.27, QED 0.84
Compound (SMILES): CC1(C(=O)O)C2C=CC(C2)C1C(=O)NCc1ccccc1
InChIKey: WGVKJVVFEYTDBY-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 285.34, ALogP 2.22, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CCOc1ccc(N2C(=O)CC(n3nc(C)cc3C)C2=O)cc1
InChIKey: SGVBBXJYROJKLJ-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 313.36, ALogP 2.4, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): CC1OC(C)OC(C)O1
InChIKey: SQYNKIJPMDEDEG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 132.16, ALogP 1.09, HBA 3, HBD 0, PSA 27.69, QED 0.49
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIKey: XBQHODQABCWXLN-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 484.38, ALogP 3.57, HBA 7, HBD 2, PSA 133.15, QED 0.46
Compound (SMILES): Nc1c(Cl)cc2c(c1Oc1ccccc1)C(=O)c1ccccc1C2=O
InChIKey: FHQOKPLYBWEGCB-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 349.77, ALogP 4.49, HBA 4, HBD 1, PSA 69.39, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2C)cc1
InChIKey: YKBCCEUTWLIFOK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.5, ALogP 3.45, HBA 8, HBD 1, PSA 86.11, QED 0.48
Compound (SMILES): CN1CCN(c2ccc3ccccc3n2)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: HNSITEGFVDCKMF-SPIKMXEPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 227.31, ALogP 1.99, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)c1ccccc1n2CC
InChIKey: RRKLVHDIPAPSOL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.37, ALogP 4.55, HBA 2, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(F)cc3)cc2)ncn1
InChIKey: FCXQECPBHWAPLO-NYYWCZLTSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 487.54, ALogP 2.95, HBA 7, HBD 3, PSA 122.31, QED 0.34
Compound (SMILES): Cc1ccnc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIKey: GJCNDHSFAUHADH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.25, ALogP 2.46, HBA 6, HBD 1, PSA 128.27, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2cccc3ccccc23)n(C)c1=O
InChIKey: RFOQPGZBMDFBEQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.47, ALogP 1.04, HBA 8, HBD 1, PSA 77.09, QED 0.55
Compound (SMILES): CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(Cc3ccco3)C=C2C1=O
InChIKey: DYPMLFGUEOSHIU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 504.54, ALogP 4.9, HBA 7, HBD 0, PSA 100.61, QED 0.33
Compound (SMILES): COc1ccc(C)cc1NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIKey: YZDCOQVPWHNJJI-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 361.38, ALogP 1.33, HBA 5, HBD 3, PSA 121.12, QED 0.61
Compound (SMILES): COc1c(C=O)c(O)nc2c(OC)cccc12
InChIKey: CABAKRMEODAZJY-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 233.22, ALogP 1.77, HBA 5, HBD 1, PSA 68.65, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1c(-c2ccccc2)noc1C
InChIKey: OXHRJVSOIHSNSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 457.51, ALogP 3, HBA 7, HBD 1, PSA 118.81, QED 0.54
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1ccc(Cl)nc1
InChIKey: UKTAGCWLDAWJDX-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 411.86, ALogP 6.04, HBA 5, HBD 0, PSA 49.57, QED 0.39
Compound (SMILES): CC(C)C(=O)NC(c1cccc([N+](=O)[O-])c1)c1ccc2cccnc2c1O
InChIKey: VKNRECYYHACCGX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.39, ALogP 3.71, HBA 5, HBD 2, PSA 105.36, QED 0.53
Compound (SMILES): Nc1nc(Cc2ccccc2)nc(Cc2ccccc2)c1-c1ccccc1
InChIKey: YYHHGERFHBNSHG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.45, ALogP 4.91, HBA 3, HBD 1, PSA 51.8, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1)c1ccncc1
InChIKey: FCTZHFATVFONMW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 198.22, ALogP 2.33, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CC(=O)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: LOUBIJQIOFNZDP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 281.31, ALogP 2.48, HBA 4, HBD 1, PSA 65.79, QED 0.92
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: HQHDVHRPVIITBY-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 358.46, ALogP 2.2, HBA 4, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): O=C(CCS(=O)(=O)c1cccc2nonc12)NCCc1ccccc1Cl
InChIKey: PTNAMCFEVYXWFB-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 393.85, ALogP 2.4, HBA 6, HBD 1, PSA 102.16, QED 0.66
Compound (SMILES): CCOc1ccc(N2CC(c3nc4ccccc4n3CCOc3ccccc3OC)CC2=O)cc1
InChIKey: QVPLPGPXQSZGHT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.56, ALogP 5.04, HBA 6, HBD 0, PSA 65.82, QED 0.34
Compound (SMILES): Cc1nn(C(=O)c2ccccc2)c(C)c1S(=O)(=O)N1CCOCC1
InChIKey: WRIPSLNDVMWALE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.41, ALogP 1.21, HBA 6, HBD 0, PSA 81.5, QED 0.83
Compound (SMILES): O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CC1
InChIKey: JPJQSAUKAYGDOQ-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 283.36, ALogP 3.41, HBA 4, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): COc1ccc(C2=NN(C(=O)/C=C/c3ccccc3)C(c3ccccc3)C2)c(OC(C)=O)c1
InChIKey: NHOPCFDQUMPFTB-DTQAZKPQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.5, ALogP 5.01, HBA 5, HBD 0, PSA 68.2, QED 0.31
Compound (SMILES): COc1ccc(-c2onc(C)c2-c2ccccc2)c(O)c1
InChIKey: GTTFDPGSBZBOPZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 281.31, ALogP 4.03, HBA 4, HBD 1, PSA 55.49, QED 0.79
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCN(CC)CC)ccc2c1=O
InChIKey: LBKMVXAXELJZNY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.51, ALogP 2.34, HBA 5, HBD 2, PSA 87.2, QED 0.58
Compound (SMILES): CC1=CN2C(=NC(=O)CC2(C)C(=O)N(CC(=O)NC2CCCC2)Cc2ccccc2)C=C1
InChIKey: RDLLMKCOVQMCLA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 434.54, ALogP 2.94, HBA 4, HBD 1, PSA 82.08, QED 0.75
Compound (SMILES): CCCCCOC(=O)c1cc(O)nc2ccccc12
InChIKey: VNSRXRMHBGLCAW-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 259.3, ALogP 3.29, HBA 4, HBD 1, PSA 59.42, QED 0.66
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1OC
InChIKey: UINNXWIGFDRZCF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.42, ALogP 3.47, HBA 7, HBD 1, PSA 102.1, QED 0.58
Compound (SMILES): O=C(C1CCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1
InChIKey: ZNUZAGCTJYDQAQ-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 421.74, ALogP 2.74, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): Cc1ccc(C2=NC(C)(C)NC2=O)cc1
InChIKey: ZXBKOKRKDWSFGW-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 202.26, ALogP 1.65, HBA 2, HBD 1, PSA 41.46, QED 0.74
Compound (SMILES): CN1CCN(c2cc(N3CCNCC3)ccc2[N+](=O)[O-])CC1
InChIKey: GRPWIUUZNMITRR-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  14480 nM (pChEMBL 4.839000225067139)
Descriptors: MW 305.38, ALogP 0.76, HBA 6, HBD 1, PSA 64.89, QED 0.66
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1c(=O)n(CC(=O)NCc2ccccc2Cl)c(=O)c2sccc21
InChIKey: WFVLYWHVAKGOLC-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 527, ALogP 3.23, HBA 8, HBD 2, PSA 111.43, QED 0.35
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)O)cc12
InChIKey: FKZWOGDCHZTJPO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.33, ALogP 3.74, HBA 5, HBD 1, PSA 85.97, QED 0.69
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)Nc3ncccc3C)C2)c(C)n(C)c1C
InChIKey: HQCFXBYTIUYZNX-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 462.57, ALogP 2.56, HBA 7, HBD 1, PSA 110.6, QED 0.66
Compound (SMILES): Cc1ccccc1C1=NCC(=O)N(CC(=O)N2CCCCC2)c2sc(C)c(C)c21
InChIKey: ZEGCFQCCBOLNMI-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 409.56, ALogP 3.87, HBA 4, HBD 0, PSA 52.98, QED 0.77
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIKey: RSDXSMRSFNWWSD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.36, ALogP 3.4, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): Cc1cc(C)c(C#N)c(SCCS(=O)(=O)Cc2ccc(Cl)cc2)n1
InChIKey: SVVNUCITHPDVCV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.92, ALogP 3.93, HBA 5, HBD 0, PSA 70.82, QED 0.71
Compound (SMILES): O=c1c2oc3ccccc3c2ncn1Cc1cccc(Cl)c1
InChIKey: AVTJSSGHSXDNTF-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 310.74, ALogP 3.84, HBA 4, HBD 0, PSA 48.03, QED 0.56
Compound (SMILES): O=C(CN1C(=O)C2(OCCO2)c2ccccc21)c1ccc(F)cc1
InChIKey: JOIJTDPRZVSUQO-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 327.31, ALogP 2.25, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)c(O)c2ccccc21
InChIKey: KZVSFIFAIVNCIY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.89, ALogP 4.48, HBA 4, HBD 2, PSA 71.33, QED 0.58
Compound (SMILES): O=C(c1ccc(Cl)cc1)n1cnc2ccccc21
InChIKey: OVVCIYOIMITAHY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 256.69, ALogP 3.38, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CN(C)C(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: VOLCWHFFNBBUHL-GBESFXJTSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.43, ALogP 3.38, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1
InChIKey: LRSXGTIRCZSFBF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 298.36, ALogP 4.07, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Oc1nc(O)c2c(n1)CCC2
InChIKey: UPLURGSDLNKCSU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 152.15, ALogP 0.38, HBA 4, HBD 2, PSA 66.24, QED 0.56
Compound (SMILES): COc1ccc(-n2c(=O)c3c(c4cc(OC)ccc4n3C)n(Cc3c(F)cccc3Cl)c2=O)cc1
InChIKey: MTCANMCGHIQZMZ-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 493.92, ALogP 4.5, HBA 7, HBD 0, PSA 67.39, QED 0.36
Compound (SMILES): COc1ccccc1N=C(S)N(Cc1ccccn1)Cc1ccccc1Cl
InChIKey: SZZYOWNJUVHJHU-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 397.93, ALogP 5.36, HBA 3, HBD 1, PSA 37.72, QED 0.35
Compound (SMILES): COCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)cc1
InChIKey: IVWMHIPJZIUIRY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.45, ALogP 3.63, HBA 7, HBD 0, PSA 74.83, QED 0.42
Compound (SMILES): CC(C)CC(=O)Nc1cccc(-c2cn3ccsc3n2)c1
InChIKey: TXQYGLLOLNREPP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.4, ALogP 4.05, HBA 4, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): O=C(NCCC1=CCCCC1)Nc1ccc2nsnc2c1
InChIKey: CQAFPFHVHOKFNY-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 > 55952 nM (pChEMBL 4.251999855041504)
Descriptors: MW 302.4, ALogP 3.7, HBA 4, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): COC(=O)c1ccc(CNC(=O)COc2ccccc2Br)o1
InChIKey: AJSXSWHVWYDAAJ-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 368.18, ALogP 2.52, HBA 5, HBD 1, PSA 77.77, QED 0.79
Compound (SMILES): Cc1nn(C(C)C(=O)NCCCN(Cc2ccccc2)C(C)C)c(=O)c2c1sc1ccccc12
InChIKey: UPBDGIIRYYVLTF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.65, ALogP 4.9, HBA 6, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): c1ccc2c(c1)OC[C@@H](C1=NCCN1)O2
InChIKey: HPMRFMKYPGXPEP-JTQLQIEISA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 204.23, ALogP 0.83, HBA 4, HBD 1, PSA 42.85, QED 0.74
Compound (SMILES): CSc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C
InChIKey: MYSJBVLHIFAJGF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.44, ALogP 3.56, HBA 4, HBD 0, PSA 47.03, QED 0.81
Compound (SMILES): O=C(Cn1cnc2ccccc21)OCC(=O)N1CCc2ccccc2C1
InChIKey: AXZRMALQZNOLEV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.39, ALogP 2.16, HBA 5, HBD 0, PSA 64.43, QED 0.68
Compound (SMILES): Cc1ccccc1CC1CCN(CCCNC(=O)Nc2ccccc2)CC1
InChIKey: YCEAYDDMEZMWTE-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 365.52, ALogP 4.46, HBA 2, HBD 2, PSA 44.37, QED 0.71
Compound (SMILES): Cc1ccc(O)cc1.Cc1cccc(O)c1.Cc1ccccc1O
InChIKey: QTWJRLJHJPIABL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.42
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C(Cc3ccccc3)n3cccc3)CC2)c1C
InChIKey: LHEQXMWEIUWNSP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.53, ALogP 4.24, HBA 3, HBD 0, PSA 28.48, QED 0.66
Compound (SMILES): CC(C)CCNC(=O)CN(CCCN1CCOCC1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
InChIKey: ZDNCTUQHGJQAFO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 475.57, ALogP 1.19, HBA 8, HBD 1, PSA 105.48, QED 0.49
Compound (SMILES): CN(C)c1ccc(P(=O)(OCc2ccccc2)C(O)c2cccnc2)cc1
InChIKey: XPKUQUNAYWMZOV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.4, ALogP 3.96, HBA 5, HBD 1, PSA 62.66, QED 0.63
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2n[nH]c3c2CCC3)cc1O
InChIKey: LPPOTYIBMAZHIL-LZYBPNLTSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: In vitro luciferase assay using purified luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1299, 1270, 1295, 1375, 1287, 1281, 1293, 1291, 1289, 1280, 465, 1364, 1282, 1372, 1365, 1370, 1367, 1366, 1266, 1373, 1292, 1290, 1302, 1371, 1283, 1271, 1294, 1374, 1368, 1369 ]
Measurement: EC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 300.32, ALogP 1.38, HBA 5, HBD 3, PSA 99.6, QED 0.59
Compound (SMILES): Cc1ccc(O)c2ncccc12
InChIKey: RPVGLMKJGQMQSN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 159.19, ALogP 2.25, HBA 2, HBD 1, PSA 33.12, QED 0.64