lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1
InChIKey: YAGRZJNHVFSXSX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.48, ALogP 3.69, HBA 6, HBD 2, PSA 110.28, QED 0.48
Compound (SMILES): CC(C)Cn1c(S)nnc1-c1csc(C(C)C)c1
InChIKey: AUJDGTAHXHTKIE-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 281.45, ALogP 4.07, HBA 5, HBD 1, PSA 30.71, QED 0.86
Compound (SMILES): Cc1nc(N(C)C)c2sc(=S)n(C)c2n1
InChIKey: IZBCYVNWUBEPQG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 240.36, ALogP 2.13, HBA 6, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): O=C(NCCCn1ccnc1)c1ccc(Br)s1
InChIKey: DLTQSIHYQATZGI-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 314.21, ALogP 2.53, HBA 4, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): Cc1ccc(Oc2ccc(NC(=O)c3ccco3)cc2)cc1
InChIKey: QYHRJRXWWACCON-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.32, ALogP 4.63, HBA 3, HBD 1, PSA 51.47, QED 0.76
Compound (SMILES): CC1(C(=O)NCCCCCCNC(=O)C2(C)CC2(Br)Br)CC1(Br)Br
InChIKey: VMMCMGBEHWUNQK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 596, ALogP 4.57, HBA 2, HBD 2, PSA 58.2, QED 0.3
Compound (SMILES): CCC(C)NC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCCC3
InChIKey: VQXOAJNZCPCACV-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 = 562341.3 nM (pChEMBL 3.25)
Descriptors: MW 372.49, ALogP 3.82, HBA 4, HBD 2, PSA 79.29, QED 0.75
Compound (SMILES): CCN=C(S)N(CCO)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: SIOFYFUOAOHZLE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.41, ALogP 1.77, HBA 6, HBD 3, PSA 87.41, QED 0.43
Compound (SMILES): O=C(c1ccc(F)c([N+](=O)[O-])c1)N1CC2CC(C1)c1cccc(=O)n1C2
InChIKey: RDVGYIPEHKLKLG-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 357.34, ALogP 2.16, HBA 5, HBD 0, PSA 85.45, QED 0.61
Compound (SMILES): CC(NCc1ccc(F)cc1)C(=O)NC1CCCCC1.O=C(O)C(=O)O
InChIKey: YWTQYVWYGKPTCC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.37, ALogP 2.75, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): COc1ccccc1N=C(S)N1CCN(c2cccc(C)c2C)CC1
InChIKey: AHRVABCWBXYVJE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.51, ALogP 4.05, HBA 3, HBD 1, PSA 28.07, QED 0.51
Compound (SMILES): CCOC(=O)C1C(=O)C(C(=O)OCC)C(c2cccnc2)NC1c1cccnc1
InChIKey: USISSUPZZPBSRF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.43, ALogP 1.79, HBA 8, HBD 1, PSA 107.48, QED 0.58
Compound (SMILES): CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(N5CCN(CCO)CC5)ncnc4c23)CO1
InChIKey: RNXVIGKEBHAFIY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 468.63, ALogP 2.81, HBA 9, HBD 1, PSA 77.85, QED 0.63
Compound (SMILES): Br.N=C1c2ccccc2CN1NC(=O)c1ccc(Br)cc1
InChIKey: CSBWGIURPRFKPC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.19, ALogP 2.94, HBA 2, HBD 2, PSA 56.19, QED 0.89
Compound (SMILES): O=C(C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: DAOVZNHVXCJTAS-MFMCTBQISA-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 504.67, ALogP 4.87, HBA 5, HBD 1, PSA 62.24, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)cc1
InChIKey: LBGWGGOCFXVPPL-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 348.49, ALogP 4.31, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=c1c2ccccc2c(-c2ccccc2)nn1Cc1ccccc1
InChIKey: OMENOLZPZUXUMH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.37, ALogP 4.11, HBA 3, HBD 0, PSA 34.89, QED 0.57
Compound (SMILES): CC(=O)Nc1cccc(-c2nnc(SCc3ccccc3C#N)n2C)c1
InChIKey: BNFWEXQDMAKADE-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 363.45, ALogP 3.6, HBA 6, HBD 1, PSA 83.6, QED 0.7
Compound (SMILES): OCC1(Cc2ccccc2F)CCCN(Cc2c(F)ccc(F)c2F)C1
InChIKey: IPXMRCMYAMWNGO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.39, ALogP 4.06, HBA 2, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)COc3ccc(-n4cnnn4)cc3)c2C)cc1
InChIKey: ZACCZHWIUFFGNQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.44, ALogP 3.34, HBA 8, HBD 0, PSA 84.06, QED 0.44
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2sc(-n3cccc3)nc2C)CC1
InChIKey: PKOJTGRMWDICTO-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 362.46, ALogP 2.59, HBA 6, HBD 1, PSA 76.46, QED 0.91
Compound (SMILES): COc1ccc(NC(C)=O)cc1NC(=O)c1ccc2ccccc2c1
InChIKey: CMMIMCMSBLDOEE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.38, ALogP 4.06, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): CC(=O)c1ccc(NC(S)=NC(C)c2ccc(Cl)cc2Cl)cc1
InChIKey: VHTNZIIBDZALGY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.3, ALogP 5.65, HBA 2, HBD 2, PSA 41.46, QED 0.32
Compound (SMILES): COc1ccccc1OCCSc1nc2ccccc2n1CCC(=O)O
InChIKey: BLZLTIORMUDWPY-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 372.45, ALogP 3.69, HBA 6, HBD 1, PSA 73.58, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1
InChIKey: SASHPCHLQOUFBG-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 419.46, ALogP 1.12, HBA 6, HBD 2, PSA 121.88, QED 0.65
Compound (SMILES): COc1ccc2nc3sc(C(=O)NCc4cccs4)c(N)c3cc2c1
InChIKey: KCYPFRNXTZDPBX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.47, ALogP 4.03, HBA 6, HBD 2, PSA 77.24, QED 0.57
Compound (SMILES): Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)C(C(=O)NC2CCCC2)c2ccncc2)cc1
InChIKey: FOBSNRVVZVZBQO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 499.58, ALogP 3.78, HBA 8, HBD 1, PSA 119.04, QED 0.39
Compound (SMILES): Cc1ccccc1N=C(S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1cccnc1
InChIKey: HNIVZYLTEQGTML-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.57, ALogP 5.98, HBA 2, HBD 2, PSA 44.28, QED 0.22
Compound (SMILES): CCOC(=O)c1cc(NC(=O)Nc2nc3ccccc3s2)c(C)nc1C
InChIKey: OYURMRFZJJNSMX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.43, ALogP 4.13, HBA 6, HBD 2, PSA 93.21, QED 0.67
Compound (SMILES): O=C(CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccc(F)cc1
InChIKey: WOBWXCDRWSUIGN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 472.52, ALogP 3.49, HBA 5, HBD 2, PSA 91.4, QED 0.47
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCN(c3ccccc3C)CC2)ccc1F
InChIKey: QIWDQMBIKITZAJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.44, ALogP 2.95, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): C=CCOc1cccc(C2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1
InChIKey: LWFOGUPIRQGHOX-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 462.55, ALogP 3.47, HBA 6, HBD 1, PSA 79.31, QED 0.45
Compound (SMILES): COc1ccc(-c2nnc3ccc(SCC(=O)N4CCN(c5ccccc5)CC4)nn23)cc1OC
InChIKey: HVPOSJYEMPLROF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 490.59, ALogP 3.25, HBA 9, HBD 0, PSA 85.09, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cccc(-n2cnnn2)c1
InChIKey: HIKRKFWWIFACIF-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 344.17, ALogP 2.68, HBA 5, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): COc1cccc(/C=C2\CC(C)Cc3c2nc2ccccc2c3C(=O)O)c1OC
InChIKey: FBYDLGAYDZRFSK-DTQAZKPQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.45, ALogP 5.07, HBA 4, HBD 1, PSA 68.65, QED 0.67
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccccc1Cl
InChIKey: LVWBKKRCOLFAIJ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 412.96, ALogP 3.16, HBA 4, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): C=CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccncc1
InChIKey: ZSGVVRFFQPMASY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.46, ALogP 2.63, HBA 6, HBD 0, PSA 63.91, QED 0.6
Compound (SMILES): CC(=O)NC(Cc1c[nH]cn1)C(=O)O
InChIKey: KBOJOGQFRVVWBH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 197.19, ALogP -0.46, HBA 3, HBD 3, PSA 95.08, QED 0.61
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O
InChIKey: ZGVJDVGMFDKWHA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.87, ALogP 3.02, HBA 5, HBD 2, PSA 93.45, QED 0.8
Compound (SMILES): COc1ccc(-n2c(SCC(N)=O)nc3sc4c(c3c2=O)CCN(C)C4)cc1
InChIKey: YZVYYZUEYZGQOE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.53, ALogP 2.02, HBA 8, HBD 1, PSA 90.45, QED 0.51
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(C(=O)n3ncc(C#N)c3N)c2)c(C)c1
InChIKey: FFTYGVPFUZIDMI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.44, ALogP 2.44, HBA 7, HBD 2, PSA 130.87, QED 0.7
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nnc(CNS(=O)(=O)c2ccc(C)cc2)n1C
InChIKey: MYXAUTJVQZCQMF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 489.58, ALogP 2.12, HBA 9, HBD 2, PSA 132.28, QED 0.35
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1
InChIKey: ARTCBPUTHNFKDK-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 432.53, ALogP 3.61, HBA 7, HBD 1, PSA 93.01, QED 0.63
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCOCC3)o2)cc1
InChIKey: OACXPMWOADANSO-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 392.44, ALogP 0.96, HBA 8, HBD 1, PSA 106.79, QED 0.69
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)NC(c1ccccc1)c1ccccc1
InChIKey: BKLCNEOCNDPXIQ-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 386.37, ALogP 3.77, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): NNc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3
InChIKey: XKSGUVWFVCCNMI-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 312.4, ALogP 2.61, HBA 6, HBD 2, PSA 72.94, QED 0.56
Compound (SMILES): Cc1ccccc1NC(=O)C1C2C=CC(C3CC23)C1C(=O)O
InChIKey: HQGWLWWXSRABAP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.35, ALogP 2.7, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2nc3ccccc3nc21
InChIKey: ITLQHTRSORSTDK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.43, ALogP 4.08, HBA 7, HBD 0, PSA 71.29, QED 0.5
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: FRJLHBHWLVCZBM-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 376.48, ALogP 2.62, HBA 4, HBD 0, PSA 70.83, QED 0.8
Compound (SMILES): CC(C)N=C(NC#N)SCC(=O)NC(C)(C)C
InChIKey: LQHUYUIGECBADV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 256.37, ALogP 1.47, HBA 4, HBD 2, PSA 77.28, QED 0.35
Compound (SMILES): CNC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(Cl)c1
InChIKey: ZRECFRIQMOGMNI-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 306.77, ALogP 0.72, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): COc1ccc(CN(CCO)CCO)cc1[N+](=O)[O-].Cl
InChIKey: OFIBISYBGYZHGJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 270.29, ALogP 0.39, HBA 6, HBD 2, PSA 96.07, QED 0.52
Compound (SMILES): Cc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4ccc(S(=O)(=O)N(C)C)cc4)C3)n2)o1
InChIKey: ADOYZNXTCFFSDX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.57, ALogP 2.46, HBA 8, HBD 0, PSA 126.82, QED 0.53
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: RFSYFPVBKHLXNY-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.53, ALogP 4.55, HBA 5, HBD 0, PSA 68.2, QED 0.57
Compound (SMILES): CC12COC3(C(N)=O)CC1CCC32C
InChIKey: IEKXOKKGACYOKS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 195.26, ALogP 1.07, HBA 2, HBD 1, PSA 52.32, QED 0.68
Compound (SMILES): Cl.NC(CC(=O)O)c1ccc(F)cc1
InChIKey: WYDDUVABUITTBX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 183.18, ALogP 1.3, HBA 2, HBD 2, PSA 63.32, QED 0.74
Compound (SMILES): O=C1OCc2cc(NC(=O)C3COc4ccccc4O3)ccc21
InChIKey: HOVLAKHAVDCMKT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.29, ALogP 2.14, HBA 5, HBD 1, PSA 73.86, QED 0.86
Compound (SMILES): C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(F)cc2)s1
InChIKey: ZRILRESCEUGNLA-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 87642 nM (pChEMBL 4.059999942779541)
Descriptors: MW 443.48, ALogP 4.33, HBA 8, HBD 1, PSA 96.53, QED 0.25
Compound (SMILES): Nc1c(C(=O)Nc2nc3ccccc3s2)sc2nc(-c3cccs3)ccc12
InChIKey: WVHBEUUJHVJCPR-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 408.53, ALogP 5.47, HBA 7, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): CCCc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1
InChIKey: IKNWKOSHHOXPEO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.31, ALogP 2.71, HBA 6, HBD 0, PSA 66.61, QED 0.81
Compound (SMILES): CC(CCc1ccco1)NC(=O)CCc1nnc2ccc(NCc3ccccc3Cl)nn12
InChIKey: MDIJRBIZLFDPMO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.95, ALogP 4.05, HBA 7, HBD 2, PSA 97.35, QED 0.38
Compound (SMILES): OCc1ccc[n+](/C(C([S-])=Nc2ccc(SC(F)F)cc2)=C(/O)c2ccc(Cl)s2)c1
InChIKey: MDUSXQARXGNTKD-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 485, ALogP 5.66, HBA 6, HBD 2, PSA 56.7, QED 0.11
Compound (SMILES): COC(=O)c1cccc(N/C=C(\[N+](=O)[O-])S(=O)(=O)c2ccccc2)c1
InChIKey: GOZFSCPJYIPGGM-RVDMUPIBSA-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 362.36, ALogP 2.43, HBA 7, HBD 1, PSA 115.61, QED 0.48
Compound (SMILES): CC(C)CCN1CC(=O)C(c2nc3ccccc3[nH]2)=C1N
InChIKey: XQAPXKNNJABGDR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.36, ALogP 2.12, HBA 4, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): CCN(CC)c1nc(N)nc(N(c2ccccc2)c2ccccc2)n1
InChIKey: DDKHJZWHMUZSGF-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 334.43, ALogP 3.77, HBA 6, HBD 1, PSA 71.17, QED 0.74
Compound (SMILES): Cc1cccn2c(=O)c(C=O)c(Sc3ncccn3)nc12
InChIKey: GRRNTOBUPVRLBB-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 298.33, ALogP 1.76, HBA 7, HBD 0, PSA 77.22, QED 0.42
Compound (SMILES): CCc1ccccc1N1C(=O)CC(N2CCc3ccccc32)C1=O
InChIKey: NDMDOKGXTXLLFZ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 320.39, ALogP 2.94, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)c1
InChIKey: WDKVYAQXYKUSQQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.42, ALogP 3.92, HBA 6, HBD 1, PSA 115.61, QED 0.37
Compound (SMILES): CCn1c(=O)c2c(=O)cc(O)oc2c2ccccc21
InChIKey: PLZXRYWAZMOZCA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 257.25, ALogP 1.83, HBA 5, HBD 1, PSA 72.44, QED 0.67
Compound (SMILES): NC(=O)Cn1c(=O)n(CCCC(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)c2ccccc21
InChIKey: IDYBUBMXWZNBDD-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 477.57, ALogP 1.21, HBA 7, HBD 2, PSA 119.43, QED 0.48
Compound (SMILES): COc1cccc(OC)c1OCc1cc(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c(C)cc1C
InChIKey: GJHJTVOQFVWSJP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 494.6, ALogP 5.49, HBA 7, HBD 1, PSA 125.08, QED 0.56
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)Cc2ccc(OC)cc2)c1
InChIKey: COWSKXNPUSKMRX-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 445.59, ALogP 3.51, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): S=C(NC1CCCCC1)N1CCN(C2CCCCC2)CC1
InChIKey: MYPCNXFZLCONTH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.52, ALogP 3.14, HBA 2, HBD 1, PSA 18.51, QED 0.79
Compound (SMILES): COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)c1ccccc1Cl
InChIKey: PDTQRUGXWZXSGX-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 408.91, ALogP 3.78, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): O=C(CSc1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2
InChIKey: NPZVYNKUJYWIKG-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 345.38, ALogP 2.92, HBA 6, HBD 1, PSA 66.02, QED 0.86
Compound (SMILES): O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C\NCc1ccc2c(c1)OCO2
InChIKey: VMQCDHZIZSZRRG-WJDWOHSUSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 411.39, ALogP 1.85, HBA 6, HBD 2, PSA 96.97, QED 0.56
Compound (SMILES): COc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1
InChIKey: AMZYQLHSUBPOAY-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 427.48, ALogP 2.63, HBA 6, HBD 0, PSA 93.89, QED 0.58
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)C2c2ccc(N(C)C)cc2)cc1
InChIKey: RVUCVSQYHYLLMA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 479.58, ALogP 3.06, HBA 7, HBD 1, PSA 82.55, QED 0.55
Compound (SMILES): COC(=O)/C(=C/c1ccco1)NC(=O)c1ccco1
InChIKey: BYESIPIWRHJDKR-NTMALXAHSA-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 261.23, ALogP 1.82, HBA 5, HBD 1, PSA 81.68, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)cn1
InChIKey: OTTFKOZQUXEWMZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 320.35, ALogP 4.13, HBA 4, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)CN2CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: JMKYLEQLNLPHTM-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 248.33, ALogP 2.12, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CCC(C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2
InChIKey: RZMWVSKLYKWZJW-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.6, ALogP 4.08, HBA 6, HBD 1, PSA 93.01, QED 0.54
Compound (SMILES): COc1cc(CNCCCN2CCOCC2)cc(Br)c1OCC(=O)N1CCCCC1.Cl
InChIKey: GKBQZBYTJVIOLB-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 484.44, ALogP 2.66, HBA 6, HBD 1, PSA 63.27, QED 0.52
Compound (SMILES): COCCN(CCOC)CC(O)COC(c1ccccc1)c1ccccc1
InChIKey: UMHYOFBMKWFGJK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.49, ALogP 2.75, HBA 5, HBD 1, PSA 51.16, QED 0.59
Compound (SMILES): Cc1cc(C)c(NC(=O)CN2C(=O)CC(C)S(=O)(=O)c3ccccc32)c(C)c1
InChIKey: ABZSPVDIMHJPKJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 400.5, ALogP 3.15, HBA 4, HBD 1, PSA 83.55, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1Cl
InChIKey: CUQOBWNJXOGEKZ-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 436.84, ALogP 3.63, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)C1c1ccc(Br)cc1
InChIKey: ODJPFBRSDRYYNI-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 452.1, ALogP 4.1, HBA 4, HBD 1, PSA 70.5, QED 0.76
Compound (SMILES): CN1C(=O)C2C(c3ccc(N(C)C)cc3)=NN(Cc3ccccc3)C2C1=O
InChIKey: QXNNOGSBWVQXDF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.43, ALogP 1.96, HBA 5, HBD 0, PSA 56.22, QED 0.78