lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O.O=S(=O)(CCc1ccncc1)C1Cc2cccc3cccc1c23
InChIKey: NMBBMKIPIQKRFX-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 323.42, ALogP 3.49, HBA 3, HBD 0, PSA 47.03, QED 0.74
Compound (SMILES): CCC(C)(C)n1nnnc1CN1CCc2ccccc21
InChIKey: GVMUAKAXQBBKKO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 271.37, ALogP 2.38, HBA 5, HBD 0, PSA 46.84, QED 0.86
Compound (SMILES): CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: OWPBHRUGXIATRX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 485.65, ALogP 4.31, HBA 7, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): Cc1c(NC(=O)c2cc(C3CC3)on2)c(=O)n(-c2ccccc2)n1C
InChIKey: JPQZAGAMLWDMCF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.37, ALogP 2.6, HBA 6, HBD 1, PSA 82.06, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(N(C)C3CCCCC3)c([N+](=O)[O-])c2)n1
InChIKey: RHRQLRGZUIGXLQ-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 368.44, ALogP 4.32, HBA 5, HBD 1, PSA 88.37, QED 0.63
Compound (SMILES): CC1c2cccn2CCN1CC(O)COCc1ccccc1
InChIKey: SHGKQKIAWWNAOX-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 300.4, ALogP 2.44, HBA 4, HBD 1, PSA 37.63, QED 0.89
Compound (SMILES): COc1ccc(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1C(=O)O
InChIKey: FBNCDTKKJCEHTM-GHXNOFRVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.32, ALogP 2.85, HBA 6, HBD 2, PSA 142.56, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C)CC2)c2ccccc12
InChIKey: AWNUQFSUQMLYIE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 320.41, ALogP 1.78, HBA 4, HBD 0, PSA 49.85, QED 0.86
Compound (SMILES): Cc1ccc(C)c(OCCOCCN2CC(C)OC(C)C2)c1C.O=C(O)C(=O)O
InChIKey: NGPGDWIFIDAPKH-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 321.46, ALogP 3.12, HBA 4, HBD 0, PSA 30.93, QED 0.72
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCO1
InChIKey: YHJHFHJHJBTVJX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.32, ALogP 1.61, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(Nc2nnc(C(C)(C)C)c(O)n2)cc1
InChIKey: BIXBMLJSGFZZQP-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 316.36, ALogP 2.8, HBA 7, HBD 2, PSA 97.23, QED 0.84
Compound (SMILES): CCN1CCN(C(S)=Nc2ccc(Cl)cc2Cl)CC1
InChIKey: OCCRRKDKGQRRNF-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 318.27, ALogP 3.55, HBA 2, HBD 1, PSA 18.84, QED 0.51
Compound (SMILES): CNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1
InChIKey: YMLKNBIKSWBEIN-ZSOIEALJSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 403.23, ALogP 2.69, HBA 4, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): Cc1ccc(CNC(=O)CCCNC(=O)c2ccc(Cl)cc2)n1C
InChIKey: NYDDVXGBHRZISG-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 347.85, ALogP 2.81, HBA 3, HBD 2, PSA 63.13, QED 0.76
Compound (SMILES): O=C(CSc1ccc(-c2cccnc2)nn1)N1CCCCC1
InChIKey: BTPVZJABYBQRRT-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 314.41, ALogP 2.64, HBA 5, HBD 0, PSA 58.98, QED 0.81
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1C(N)=O
InChIKey: HMVBGSNEVXZPDX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.84, ALogP 2.32, HBA 4, HBD 2, PSA 98.49, QED 0.78
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)N2CCCC(c3nc(-c4ccc(C)o4)no3)C2)c1
InChIKey: AMHQJGAWSNOOKL-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 415.47, ALogP 3.41, HBA 7, HBD 0, PSA 106.51, QED 0.59
Compound (SMILES): CC(=O)c1cccc(CN2CCC(CO)(CCCc3ccccc3)CC2)c1
InChIKey: PELSOMZQLWXSCF-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 365.52, ALogP 4.49, HBA 3, HBD 1, PSA 40.54, QED 0.7
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: OGPHZWILOUDLLQ-VAWYXSNFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 431.95, ALogP 4.24, HBA 4, HBD 2, PSA 87.63, QED 0.69
Compound (SMILES): O=C1c2ccccc2NC(c2ccccc2Br)N1CCCN1CCOCC1
InChIKey: XKZUXXSJJHVVCD-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 430.35, ALogP 3.74, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): c1coc(CNc2nc3nonc3nc2NCc2ccco2)c1
InChIKey: CJKDOKMUFJIOEB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.29, ALogP 2.42, HBA 9, HBD 2, PSA 115.04, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2F)ncc1NC(=O)c1cccs1
InChIKey: KQHQOGXLGGPSDU-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 355.39, ALogP 4.1, HBA 4, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): Cn1c(C(=O)NCCCN2CCCCC2)cc2sccc21
InChIKey: SRWKAPNRLFVWPF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.45, ALogP 2.85, HBA 4, HBD 1, PSA 37.27, QED 0.86
Compound (SMILES): c1cncc(-c2nn3cnnc3s2)c1
InChIKey: SCJQJXRPPKCQJB-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 203.23, ALogP 1.25, HBA 6, HBD 0, PSA 55.97, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCCN2CCN(C(S)=Nc3ccccc3)CC2)cc1
InChIKey: FSNAXXUDHGVCMG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.56, ALogP 2.28, HBA 4, HBD 3, PSA 77.04, QED 0.3
Compound (SMILES): CCN1CCN(c2nc(O)c3c(n2)CCCC3)CC1
InChIKey: HIZHVNCAMFEBIZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 262.36, ALogP 1.2, HBA 5, HBD 1, PSA 52.49, QED 0.87
Compound (SMILES): COc1ccc(OC)c(-c2nnc(-c3ccc(C)o3)o2)c1
InChIKey: OKEQHMGHHFSGJW-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 286.29, ALogP 3.32, HBA 6, HBD 0, PSA 70.52, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccccc3OC)n2)cc1
InChIKey: OPPLUVKIADPUJN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 494.53, ALogP 2.8, HBA 9, HBD 2, PSA 137.33, QED 0.36
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3Cl)nc2)cc(OC)c1OC
InChIKey: JTCYRUWWDBRZHI-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 441.87, ALogP 4.27, HBA 6, HBD 2, PSA 98.78, QED 0.57
Compound (SMILES): C[n+]1nc(Nc2ccccc2)sc1-c1ccc(C(=O)O)cc1.[Cl-]
InChIKey: RESUPMWOZZZPBG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.37, ALogP 3.08, HBA 4, HBD 2, PSA 66.1, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)COc2ccc(Br)cc2)cc1
InChIKey: WGFSAUFSQHJSDZ-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 443.28, ALogP 1.66, HBA 6, HBD 2, PSA 124.79, QED 0.63
Compound (SMILES): O=C1/C(=C/c2cccnc2)SC(=S)N1c1ccc(F)cc1
InChIKey: CKIPTIMZPQPLCL-JYRVWZFOSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 316.38, ALogP 3.63, HBA 4, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CC1=NN(C(C)C)C(=O)C1
InChIKey: IJVWPGWWDFXPOO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 140.19, ALogP 1, HBA 2, HBD 0, PSA 32.67, QED 0.53
Compound (SMILES): COc1ccc(C(CNC(=O)c2cc(O)nc3ccccc23)N2CCCC2)cc1
InChIKey: HRFMEEPBBXCOIB-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 391.47, ALogP 3.52, HBA 5, HBD 2, PSA 74.69, QED 0.67
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4cccc5cccnc45)C3)CC2)c1C
InChIKey: ICFBWUKLTCVZDV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 492.65, ALogP 3.6, HBA 5, HBD 0, PSA 73.82, QED 0.56
Compound (SMILES): O=C(O)c1cc2nccc(-c3ccc(F)cc3)n2n1
InChIKey: KEPLEJMWLKXTOC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.22, ALogP 2.23, HBA 4, HBD 1, PSA 67.49, QED 0.76
Compound (SMILES): O=C(Cc1ccccc1)NCCc1cn2ccsc2n1
InChIKey: OUDOBDVINXFXCP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.37, ALogP 2.3, HBA 4, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): Cc1cc(C)nc(Nc2n[nH]c(-c3ccc(N)cc3)n2)n1
InChIKey: GOYQUHJWLHDOQI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.32, ALogP 2.2, HBA 6, HBD 3, PSA 105.4, QED 0.64
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC21CCCCC1
InChIKey: GFPQQSNHDLDFLL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.48, ALogP 4.55, HBA 6, HBD 2, PSA 79.52, QED 0.76
Compound (SMILES): OCC1(Cc2ccccc2)CCN(Cc2cccc(F)c2F)CC1
InChIKey: WEPKDTXAHUNBNA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 331.41, ALogP 3.78, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CN1CC(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2Cl)C1
InChIKey: DOGYPPMIZGQYII-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 368.69, ALogP 5.17, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CCN=C(S)N(CCc1cccc(C)c1)Cc1cc2cc(OC)c(OC)cc2nc1O
InChIKey: OFBZUEOKLQTIBY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.58, ALogP 4.62, HBA 5, HBD 2, PSA 67.18, QED 0.3
Compound (SMILES): CN(Cc1ccccc1)C(=O)Cn1cccc1C(=O)c1ccccc1
InChIKey: MMTSMGPWDUNAGV-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 332.4, ALogP 3.38, HBA 3, HBD 0, PSA 42.31, QED 0.65
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)N2c3ccccc3CC2C)CC1.O=C(O)C(=O)O
InChIKey: NUZSXYUVFSUFDZ-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 331.42, ALogP 1.74, HBA 4, HBD 0, PSA 53.09, QED 0.85
Compound (SMILES): O=c1oc2ccc(Cl)cc2nc1/C=C(\O)c1cccs1
InChIKey: CHBXMWOMGIWOGQ-XFFZJAGNSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 305.74, ALogP 3.96, HBA 5, HBD 1, PSA 63.33, QED 0.73
Compound (SMILES): CCc1nnc(NC(=O)C2CCCN(c3nc4ccccc4s3)C2)s1
InChIKey: BDGHAEWYYNOYTH-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 373.51, ALogP 3.57, HBA 7, HBD 1, PSA 71.01, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCSCC2)cc1
InChIKey: FMCHUTLRPACALU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.55, ALogP 2.16, HBA 8, HBD 0, PSA 80.98, QED 0.74
Compound (SMILES): O=C1Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2NC1CSCc1cccc(F)c1
InChIKey: ZQALPIGURRNUDM-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 471.55, ALogP 3.47, HBA 6, HBD 2, PSA 79.9, QED 0.7
Compound (SMILES): Cl.Clc1ccc(CNC2CCCC2)cc1
InChIKey: QMLAYWFAMFYDSJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 209.72, ALogP 3.37, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2ccc(Oc3ccccc3)cc2)o1
InChIKey: BOJZANBINRRYGV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 4.34, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): Sc1nnc(/C=C/c2ccccc2)o1
InChIKey: KNRDDHQQKURIEX-VOTSOKGWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 204.25, ALogP 2.53, HBA 4, HBD 1, PSA 38.92, QED 0.76
Compound (SMILES): Cc1nc(N2CCOCC2)nc2c1CCC2
InChIKey: LUGTYZSDUSFTIP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 219.29, ALogP 1.11, HBA 4, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): Cc1nn(CC#N)c(=O)n1-c1ccccc1
InChIKey: PXTZIYSIZHHBJD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 214.23, ALogP 0.87, HBA 5, HBD 0, PSA 63.61, QED 0.74
Compound (SMILES): Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccccc2F)o1
InChIKey: KKIMMNICYMADPT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.44, ALogP 4.14, HBA 6, HBD 1, PSA 77.25, QED 0.61
Compound (SMILES): CCOc1ccc(C(=O)NCC(=O)NCCCn2nc(C)cc2C)cc1OCC
InChIKey: ZUTMKUVEPCPQQY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.5, ALogP 2.23, HBA 6, HBD 2, PSA 94.48, QED 0.56
Compound (SMILES): Cc1c(NC(=O)CN2CCN(c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C
InChIKey: SVXITKCAPZLAEE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.5, ALogP 2.25, HBA 6, HBD 1, PSA 62.51, QED 0.71
Compound (SMILES): Cn1nnnc1SCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1
InChIKey: UWYJLSHNZRUSDY-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 373.5, ALogP 0.65, HBA 8, HBD 0, PSA 98.05, QED 0.7
Compound (SMILES): CC1=NC(C#N)=C(C#N)NC(c2ccc(Cl)cc2)C1
InChIKey: VCHSKESRCRYHLP-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 270.72, ALogP 3.09, HBA 4, HBD 1, PSA 71.97, QED 0.85
Compound (SMILES): O=C(NC1CCCCC1)c1cc(C2CC2)on1
InChIKey: FRCIYEULNJCLEJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 234.3, ALogP 2.61, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21)N1CCCCC1
InChIKey: FUKASRVRFLLUDN-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 441.51, ALogP 2.36, HBA 6, HBD 0, PSA 92.83, QED 0.62
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(O)cc1
InChIKey: AZQFAMKEDIARJR-AATRIKPKSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 207.19, ALogP 0.97, HBA 3, HBD 3, PSA 86.63, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(C(C)C)C1=O
InChIKey: KPWOBAHSDVOJTI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.37, ALogP 1.46, HBA 4, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): CC1=Nc2nc3c(c4c(C#N)c(N5CCCCC5)nc(c24)N1)CC(=O)N3c1ccc(C(C)C)cc1.CN(C)C=O
InChIKey: CODJOKHTZWXJFQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 538.66
Compound (SMILES): CCCCCNC(=O)C1CC=CCC1C(=O)O
InChIKey: MTOZLYBOVULJLR-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 239.31, ALogP 1.96, HBA 2, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: NDBAIHGDDWYLGY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 360.46, ALogP 2.84, HBA 5, HBD 0, PSA 59.38, QED 0.72
Compound (SMILES): COc1ccc(NC2c3ccccc3C(=O)N2c2ccccn2)cc1
InChIKey: FJVJTTRLQKPUGX-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 331.38, ALogP 3.86, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): Cc1cc(Br)ccc1OCCN1CCCC1.O=C(O)C(=O)O
InChIKey: VCJSCKUFRXZOCE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 284.2, ALogP 3.23, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCN(CC(=O)N1CCN(C)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GELJTSWDEGFLTL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 359.88, ALogP 1.12, HBA 4, HBD 0, PSA 60.93, QED 0.79
Compound (SMILES): O=C(NCC(=O)N(c1ccccc1F)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1
InChIKey: DHQLGTQWFAVGEG-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 464.5, ALogP 3.38, HBA 5, HBD 2, PSA 104.54, QED 0.53
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2C1C=CCCC1
InChIKey: HXKCQCXVJJIJLN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.39, ALogP 3.33, HBA 4, HBD 1, PSA 76.11, QED 0.75
Compound (SMILES): COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c2)cc1
InChIKey: FJOOXMFFILCEPE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 485.5, ALogP 4.63, HBA 8, HBD 1, PSA 111.76, QED 0.3
Compound (SMILES): COc1cccc(CC2CC(=O)N(CCc3ccc4c(c3)OCO4)C2=O)c1
InChIKey: ZPWVSFLXBPVHAS-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 367.4, ALogP 2.58, HBA 5, HBD 0, PSA 65.07, QED 0.73
Compound (SMILES): CC(=O)c1ccccc1OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIKey: CSLGWPIGSRSRSY-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 380.46, ALogP 4.44, HBA 4, HBD 0, PSA 60.44, QED 0.57
Compound (SMILES): CCSc1nnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1
InChIKey: OLBXCRRWBVWVGZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.44, ALogP 0.04, HBA 11, HBD 1, PSA 116.7, QED 0.49
Compound (SMILES): CCCC(C)C1(CC)C(=O)N=C(Nc2ccccc2)NC1=O
InChIKey: YDPSLGQFNVUJOV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.39, ALogP 2.94, HBA 3, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1ccccc1C
InChIKey: KZDYVCZKNAMYNP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.34, ALogP 1.91, HBA 5, HBD 1, PSA 83.41, QED 0.66
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)O)c(C)n1CC1CCCO1
InChIKey: ZUEPDPWATBVSFH-NTUHNPAUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.32, ALogP 2.28, HBA 4, HBD 1, PSA 75.25, QED 0.67
Compound (SMILES): CCc1ccc2c(c1)c1nnc(NN)nc1n2CC
InChIKey: FIQZEOMLFVLAKG-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 256.31, ALogP 1.85, HBA 6, HBD 2, PSA 81.65, QED 0.55
Compound (SMILES): Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)COC(C)(C)C3
InChIKey: REGIWJNEYKLMAX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.87, ALogP 3.26, HBA 6, HBD 0, PSA 53.23, QED 0.65
Compound (SMILES): Cc1occc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: XHUKDMLVLKWTHA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 269.22, ALogP 3.86, HBA 2, HBD 1, PSA 42.24, QED 0.9
Compound (SMILES): O=C1OC(c2ccccc2)C(C(=O)c2ccc(Cl)cc2)=C1O
InChIKey: YQXYTOSMVNSRDQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.72, ALogP 3.63, HBA 4, HBD 1, PSA 63.6, QED 0.69
Compound (SMILES): CCNS(=O)(=O)c1ccc(OCCNS(C)(=O)=O)cc1
InChIKey: AFIRSYHORAMENB-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 322.41, ALogP -0.09, HBA 5, HBD 2, PSA 101.57, QED 0.65
Compound (SMILES): CCOc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1OCC
InChIKey: DGIXGIISUHFSPW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.36, ALogP 2.58, HBA 7, HBD 1, PSA 99.89, QED 0.73
Compound (SMILES): O=C1OC(c2ccccc2)=N/C1=C\C=C\c1ccco1
InChIKey: CIIVDZAOJONZNU-NDUUIVGLSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 265.27, ALogP 3.18, HBA 4, HBD 0, PSA 51.8, QED 0.63
Compound (SMILES): NC(=O)COC(=O)CCCc1c[nH]c2ccccc12
InChIKey: YVPTZHGPQPHKPG-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 260.29, ALogP 1.52, HBA 3, HBD 2, PSA 85.18, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)C12C(=O)Nc1ccccc12
InChIKey: PBNUBEIHHNXYJI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.4, ALogP 1.1, HBA 8, HBD 2, PSA 126.18, QED 0.54
Compound (SMILES): O=c1oc2cc(O)ccc2cc1S(=O)(=O)c1ccccc1
InChIKey: WMNPQFZDBBSKIO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.31, ALogP 2.33, HBA 5, HBD 1, PSA 84.58, QED 0.73
Compound (SMILES): CCOc1ccc(-c2nc(CN3CCCC(C(=O)N4CCOCC4)C3)c(C)o2)cc1
InChIKey: WZRGCATZFPSUCL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.52, ALogP 3.12, HBA 6, HBD 0, PSA 68.04, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nnc(CSCc2ccc(Cl)cc2)s1
InChIKey: OKSUJSAEMWDEPX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.37, ALogP 5.92, HBA 5, HBD 2, PSA 66.91, QED 0.51
Compound (SMILES): CCOc1ccc(C(=O)NC2CCN(S(=O)(=O)CC)CC2)cc1
InChIKey: HMNAKRRKNNFACA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.45, ALogP 1.63, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): CCOC(=O)c1cc(C(=O)n2cc(Cl)cn2)nn1C
InChIKey: CLOOKNPQGZNJID-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.69, ALogP 1.14, HBA 7, HBD 0, PSA 79.01, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccccc3cc2OC)cc1
InChIKey: ARNIATVNQNPCHO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.35, ALogP 4.11, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CCOc1ccc(C(CC(=O)O)NC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: CBZANZBYNIJPQW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.89, ALogP 4.9, HBA 4, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCc1cccnc1
InChIKey: YQCCVITYYHGYNL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.23, ALogP 3.53, HBA 6, HBD 1, PSA 111.2, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)n2cccc2)cc1OC
InChIKey: XNMYDXXNZFPJRB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 267.31, ALogP 1.74, HBA 5, HBD 0, PSA 57.53, QED 0.85
Compound (SMILES): CC(C)Nc1ccc(-n2nc3ccccc3[n+]2[O-])cc1
InChIKey: BZPZCLKICHQSKO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 268.32, ALogP 2.48, HBA 4, HBD 1, PSA 56.79, QED 0.59
Compound (SMILES): Cn1c(=O)c2c3c(sc2n2c(SCc4ccccc4)nnc12)CCCC3
InChIKey: SZKXXZCCWRVOLE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.51, ALogP 3.81, HBA 7, HBD 0, PSA 52.19, QED 0.51
Compound (SMILES): CCn1cc(C(=O)OCC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c(=O)c2ccc(C)nc21
InChIKey: CGXLEFVGTBDOHR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 511.5, ALogP 5.19, HBA 7, HBD 0, PSA 83.19, QED 0.26