lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCNCc2cccn2C)cc1.Cl
InChIKey: OHRDSPQXZFQURU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 244.34, ALogP 2.37, HBA 3, HBD 1, PSA 26.19, QED 0.79
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CSc1nncn1-c1ccccn1
InChIKey: LQBYJBXNZXGBLR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.84, ALogP 3.35, HBA 6, HBD 1, PSA 72.7, QED 0.71
Compound (SMILES): CCOc1cc(/C=C2\C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)ccc1OC(=O)c1ccco1
InChIKey: PFBPXMWXDNQIIC-GOPRIXMCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 502.53, ALogP 2.91, HBA 10, HBD 1, PSA 151.69, QED 0.36
Compound (SMILES): CNC(=O)NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1
InChIKey: ZSLGQVJCHKOZMY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.42, ALogP 2.13, HBA 7, HBD 2, PSA 102.05, QED 0.64
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cc2cc3c(cc2nc1O)OCO3)N1CCN(c2ccccc2)CC1
InChIKey: VTJBYRCEKDTJCP-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 487.56, ALogP 3.32, HBA 10, HBD 1, PSA 101.66, QED 0.46
Compound (SMILES): O=C(Oc1cccnc1O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: NTSJFFXAGDUGRW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.2, ALogP 1.82, HBA 8, HBD 1, PSA 145.7, QED 0.51
Compound (SMILES): Cc1cc(CN(C)C)c(OC(=O)N(C)C)cc1C.Cl
InChIKey: SLBKRXIVDIDBAV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 250.34, ALogP 2.43, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CC(C)c1nnc(NC(=O)Cc2cccs2)s1
InChIKey: DSVGWXFTIKSNNE-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 267.38, ALogP 2.9, HBA 5, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): CCCCOc1ccc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OC
InChIKey: MGUHNGDUWIAAIU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 550.65, ALogP 4.11, HBA 8, HBD 1, PSA 97.77, QED 0.33
Compound (SMILES): O=C(COc1ccccc1Br)NCc1ccccn1
InChIKey: YDKUWFATQAYMQH-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 321.17, ALogP 2.54, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): COc1cc(CNc2nnnn2C)ccc1OCc1ccc(F)cc1Cl
InChIKey: DJXSYWPWFPWFSJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.81, ALogP 3.2, HBA 7, HBD 1, PSA 74.09, QED 0.68
Compound (SMILES): CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: JIXWFYMTDPMPEQ-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 429.9, ALogP 3.42, HBA 5, HBD 1, PSA 71.11, QED 0.81
Compound (SMILES): CC(=O)c1ccc(-n2nncc2C(C)(C)C)cc1
InChIKey: RJAKAKYIGDUYCG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 243.31, ALogP 2.77, HBA 4, HBD 0, PSA 47.78, QED 0.76
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N1CCN(C(=O)c2ccco2)CC1
InChIKey: YLXKAFKTAHSMND-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 383.23, ALogP 2.95, HBA 4, HBD 0, PSA 62.99, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(NC(=O)OC)c(C(=O)OC)c1C
InChIKey: WLDBUIYTNRPQRJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.32, ALogP 2.2, HBA 7, HBD 1, PSA 90.93, QED 0.68
Compound (SMILES): CCN=C(S)NNC(=O)c1ccc2ncccc2c1
InChIKey: ZVRLABAESYFHFQ-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 274.35, ALogP 1.77, HBA 3, HBD 3, PSA 66.38, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C\c2cc(OC)c(OCc3ccc(C(=O)O)cc3)cc2Br)cc1
InChIKey: USQQROAJYDSRCD-ODLFYWEKSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 537.37, ALogP 5.29, HBA 6, HBD 2, PSA 117.88, QED 0.28
Compound (SMILES): CCOc1ccc2nc(NC(=O)CN3CCC(n4nnc5cc(C(F)(F)F)ccc54)CC3)sc2c1
InChIKey: PHQQBFKDTXONPB-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 504.54, ALogP 4.73, HBA 8, HBD 1, PSA 85.17, QED 0.41
Compound (SMILES): COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC2CCCC2)c(OC)c1
InChIKey: FSDQOFVYVUGIKR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.47, ALogP 3.46, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): O=C(/C=C/Nc1ccc(F)c(F)c1)c1ccc(Br)cc1
InChIKey: QJAGMGHYXRMHDQ-BQYQJAHWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.15, ALogP 4.54, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CCn1c(=O)c(C(=O)NCCc2ccc(OC)c(OC)c2)c(O)c2ccccc21
InChIKey: RQIWFRHFRNBTMP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.44, ALogP 2.72, HBA 6, HBD 2, PSA 89.79, QED 0.64
Compound (SMILES): O=C(COC(=O)Cc1cccs1)Nc1ccccc1
InChIKey: RVVSKCZFORTAHH-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 275.33, ALogP 2.47, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C(c1cc(COc2cccc3cnccc23)on1)N1CCCC(CCCO)C1
InChIKey: OHPDOBMIRHTURQ-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  338 nM (pChEMBL 6.4710001945495605)
Descriptors: MW 395.46, ALogP 3.43, HBA 6, HBD 1, PSA 88.69, QED 0.66
Compound (SMILES): CCN(CC)CCCN/C=C1\C(=O)N(c2cccc(C)c2)C(=O)c2ccccc21
InChIKey: NPYYCRDGCSQZBI-XLNRJJMWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.52, ALogP 3.84, HBA 4, HBD 1, PSA 52.65, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1
InChIKey: VWZYYADNGALDJX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.4, ALogP 2.5, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(NC2=NCCCS2)cc1
InChIKey: OCMZYQNADQMXCV-KPKJPENVSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 322.43, ALogP 4.49, HBA 4, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): O=C(c1ccncc1)c1nccn1-c1ccccn1
InChIKey: GEQNBJKDAXBTCR-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 250.26, ALogP 1.89, HBA 5, HBD 0, PSA 60.67, QED 0.67
Compound (SMILES): CCc1nn(C(C)C(=O)NC(C)CCc2ccco2)c(=O)c2cc3occc3n12
InChIKey: QBDMSRDFZMFARG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.45, ALogP 3.1, HBA 7, HBD 1, PSA 94.68, QED 0.52
Compound (SMILES): CCCCNC(=O)c1cccc(NC(=O)C(=O)c2ccccc2NC(C)=O)c1
InChIKey: VSVMLPQVOKWKNH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.43, ALogP 3, HBA 4, HBD 3, PSA 104.37, QED 0.37
Compound (SMILES): Fc1cccc(F)c1-n1c(CN2CCOCC2)csc1=S
InChIKey: RFBOEEZDDFUMSB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 328.41, ALogP 3.38, HBA 5, HBD 0, PSA 17.4, QED 0.8
Compound (SMILES): O=C(c1ccco1)n1nc(-c2ccccc2)nc1NCc1ccco1
InChIKey: UIDYJCBKUABRHJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.34, ALogP 3.43, HBA 7, HBD 1, PSA 86.09, QED 0.6
Compound (SMILES): CS(=O)(=O)CCC(C(=O)n1nnc2ccccc21)N1C(=O)c2ccccc2C1=O
InChIKey: MJLKHVXVDGDMDN-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 412.43, ALogP 1.17, HBA 8, HBD 0, PSA 119.3, QED 0.58
Compound (SMILES): CCc1ccc2oc(-c3cccc(NC(=O)c4cccnc4)c3)nc2c1
InChIKey: WLLYEFVBFLDLKE-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 343.39, ALogP 4.7, HBA 4, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: VYBKTUCFFKTPCF-PDGQHHTCSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of Selective Antagonists of ERK1/2 Activity in GPR35-Overexpressing U2OS Cells. (Class of assay: confirmatory) [Related pubchem assays: 2079, 2058 ]
Measurement: IC50 = 1393 nM (pChEMBL 5.860000133514404)
Descriptors: MW 440.55, ALogP 4.31, HBA 5, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): S=C(Nc1ccc(Oc2ccccc2)cc1)N(CCCN1CCOCC1)Cc1ccccn1
InChIKey: HLTSWJAFEYMHOC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 462.62, ALogP 4.8, HBA 5, HBD 1, PSA 49.86, QED 0.46
Compound (SMILES): Cn1nnc(NC(=S)NC(=O)c2ccccc2)n1
InChIKey: HUJQOHMOYGRIRS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.3, ALogP 0.34, HBA 6, HBD 2, PSA 84.73, QED 0.76
Compound (SMILES): CSCCC1NC(=O)N(CC(=O)Nc2ccc(Br)cc2Br)C1=O
InChIKey: INBWFTGPEWLMQG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 465.17, ALogP 2.82, HBA 4, HBD 2, PSA 78.51, QED 0.63
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccncc2)ccc1N1CCOCC1
InChIKey: VHNHYNXZRIKXDA-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 468.54, ALogP 2.98, HBA 7, HBD 2, PSA 109.86, QED 0.55
Compound (SMILES): O=C1/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(c2ccccc2)=NN1c1ccccc1
InChIKey: MXJGTNPNGGFSJA-XLNRJJMWSA-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 435.44, ALogP 5.69, HBA 5, HBD 0, PSA 88.95, QED 0.23
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCC(C)c4ccccc4)nc(C)c3c2C)cc1
InChIKey: HZNKNJCWLQLQMJ-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 457.58, ALogP 4.21, HBA 6, HBD 1, PSA 81.81, QED 0.43
Compound (SMILES): COc1cc(Nc2cc(C)nc3ncnn23)cc(OC)c1OC
InChIKey: ZKPNMRGVXZDDFA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.33, ALogP 2.2, HBA 8, HBD 1, PSA 82.8, QED 0.77
Compound (SMILES): O=C(CCCCC(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: GAPUQWVSPPGFPQ-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 434.58, ALogP 3.24, HBA 4, HBD 0, PSA 47.1, QED 0.63
Compound (SMILES): Cc1ccc2nc(-c3ccncc3)cc(C(=O)Nc3ccc(OC(F)F)cc3)c2c1
InChIKey: CXVCDUVJMVNJFG-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.4, ALogP 5.46, HBA 4, HBD 1, PSA 64.11, QED 0.48
Compound (SMILES): Cc1cc(Nc2cccc(F)c2)nc(N2CCOCC2)n1
InChIKey: JDYPUZAQLSRMTB-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 288.33, ALogP 2.5, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): CCOP(=O)(c1c(F)c(F)c(F)c(F)c1F)C1(O)CCCCC1
InChIKey: IJWQTQDJZLNFBB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.24, ALogP 3.97, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1C(=O)NCc1ccco1)Nc1cccc2ccccc12
InChIKey: ZZLCHFVUOAYWOS-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 385.42, ALogP 5.01, HBA 3, HBD 3, PSA 83.37, QED 0.45
Compound (SMILES): COc1ccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1S(=O)(=O)N1CCCC1
InChIKey: PABGGHMLRPUMPH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 491.59, ALogP 2.42, HBA 6, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): COc1cc(OC)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1Cl
InChIKey: BIMRRVRLDLDPPJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.82, ALogP 2.49, HBA 6, HBD 2, PSA 102.96, QED 0.8
Compound (SMILES): CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KFOLCBHICDALMX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.45, ALogP 1.98, HBA 6, HBD 1, PSA 109.62, QED 0.55
Compound (SMILES): CCc1c(C)nc2ncnn2c1N1CCCC(C(=O)NCc2cccs2)C1
InChIKey: TWUIXWWWFCSPCX-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 384.51, ALogP 2.59, HBA 7, HBD 1, PSA 75.42, QED 0.73
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc2c(c1)OCO2
InChIKey: BQBORCXDKZDXKB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.26, ALogP 2.03, HBA 7, HBD 1, PSA 103.59, QED 0.69
Compound (SMILES): Cl.O=c1cc(CN2CCNCC2)nc2sccn12
InChIKey: RVPVIWFXZZITMW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 250.33, ALogP 0.16, HBA 6, HBD 1, PSA 49.64, QED 0.82
Compound (SMILES): CC(C)NC(=O)NC(=O)CSc1ccccc1F
InChIKey: XTOYIWRVZFGVQX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 270.33, ALogP 2.15, HBA 3, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)NCCSC(C)(C)C)cc1[N+](=O)[O-]
InChIKey: KULYWHNSUOVYNB-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 296.39, ALogP 3.16, HBA 4, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CCCCn1c(SCC(=O)NCc2ccco2)nc2c(sc3ccccc32)c1=O
InChIKey: SERLBIBZSIBPHC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 427.55, ALogP 4.41, HBA 7, HBD 1, PSA 77.13, QED 0.33
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1
InChIKey: UHKOPGHUJGZKPS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 396.4, ALogP 3.81, HBA 6, HBD 2, PSA 99.03, QED 0.63
Compound (SMILES): Cc1c(NC(=O)c2ccc3c(c2)OCO3)cccc1-c1nc2ncccc2o1
InChIKey: VVIMMIPSHRBXAY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 373.37, ALogP 4.18, HBA 6, HBD 1, PSA 86.48, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1ccc(O)c(OC)c1
InChIKey: BODDTBHDZXKEHQ-ATVHPVEESA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.41, ALogP 3.67, HBA 5, HBD 1, PSA 76.07, QED 0.63
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccccc3)c2C(=O)O)CO1
InChIKey: JWAFAIPREHUNKF-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 331.39, ALogP 3.55, HBA 4, HBD 2, PSA 75.63, QED 0.9
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc4c(s3)CCCC4)c2)CC1
InChIKey: BAYKSXDPKKXUKM-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 448.57, ALogP 2.13, HBA 6, HBD 1, PSA 99.68, QED 0.77
Compound (SMILES): CCCCOC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: DANGKLACZOJVJD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 278.35, ALogP 2.87, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): COc1ccccc1CN(CC(=O)NCc1ccc2c(c1)OCO2)C(=O)c1ccc2c(c1)OCCO2
InChIKey: BCRASTIZDYFFRJ-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 490.51, ALogP 3.15, HBA 7, HBD 1, PSA 95.56, QED 0.52
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)Nn2c(C)nc3ccccc3c2=O)c1
InChIKey: ZGFLMYWCPXLGNB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.43, ALogP 3.29, HBA 5, HBD 1, PSA 73.22, QED 0.75
Compound (SMILES): O=C(NCCC1=CCCCC1)C(c1ccccc1)c1ccccc1
InChIKey: AWLWOSUUPHWYCO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.45, ALogP 4.83, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)c1.O=C(O)C(=O)O
InChIKey: OVIGTCMFIMKGGI-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 423.56, ALogP 3.13, HBA 5, HBD 0, PSA 45.25, QED 0.71
Compound (SMILES): C[C@H]1O[C@H]1P(=O)([O-])[O-].[Ca+2]
InChIKey: YMZJBJPWTXJQMR-MUWMCQJSSA-L
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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 138.06, ALogP -0.09, HBA 2, HBD 2, PSA 70.06, QED 0.39
Compound (SMILES): Cc1ccc(N=C(S)N(Cc2ccco2)C(C)c2cccs2)c(Cl)c1
InChIKey: OLCYHHWTRAHHMI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.96, ALogP 6.48, HBA 3, HBD 1, PSA 28.74, QED 0.31
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)CC3)cc2CC1C
InChIKey: JJTNMFNLFROQIK-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 578.66, ALogP 3.75, HBA 5, HBD 0, PSA 81.24, QED 0.55
Compound (SMILES): COc1ccc(C(=O)NN=C(NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIKey: VARBSBLVXUAYRN-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 423.49, ALogP 3.07, HBA 5, HBD 2, PSA 96.86, QED 0.36
Compound (SMILES): CC1CC(C)CN(C(=O)Cn2nnc(-c3ccc(Br)cc3)n2)C1
InChIKey: FLNBFNBPOGQQSQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 378.27, ALogP 2.61, HBA 5, HBD 0, PSA 63.91, QED 0.82
Compound (SMILES): Cc1csc(NC(=O)c2nc3nccc(C)n3n2)n1
InChIKey: XWSNISBQIVWUPO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.31, ALogP 1.45, HBA 7, HBD 1, PSA 85.07, QED 0.76
Compound (SMILES): CCc1c(C)nc2nc3ccccc3n2c1O
InChIKey: DVUVONSUTWPYDZ-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 227.27, ALogP 2.46, HBA 4, HBD 1, PSA 50.42, QED 0.69
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(Cc2cccn2-c2ncccn2)C1
InChIKey: AMMHVSJYXZXGOV-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 414.43, ALogP 4.38, HBA 5, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c([N+](=O)[O-])c1
InChIKey: DPVGGFRRXHGCLL-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 420.26, ALogP 3.33, HBA 5, HBD 0, PSA 75.92, QED 0.56
Compound (SMILES): Cc1nc2cc(NC(=O)N3CCN(c4ccccn4)CC3)ccc2o1
InChIKey: ACWIYZRSFROFGC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.38, ALogP 2.89, HBA 5, HBD 1, PSA 74.5, QED 0.78
Compound (SMILES): Cc1cc(C)cc(-n2c(C)cc(C(=S)N3CCOCC3)c2C)c1
InChIKey: UVJGSDOHCJUQJM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.48, ALogP 3.72, HBA 3, HBD 0, PSA 17.4, QED 0.78
Compound (SMILES): Cc1ccccc1Oc1ncnc2oc(-c3ccccc3)cc12
InChIKey: ATKPLDDGMIKJMB-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 302.33, ALogP 4.99, HBA 4, HBD 0, PSA 48.15, QED 0.53
Compound (SMILES): OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)Cn1c2ccccc2c2ccccc21
InChIKey: BKQACYCBLLJVJL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 455.35, ALogP 5.34, HBA 3, HBD 1, PSA 34.39, QED 0.44
Compound (SMILES): CC1(C)CC(C)(O)P(=O)(c2ccccc2)O1
InChIKey: IVLUAGYBDRGAPC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 240.24, ALogP 2.5, HBA 3, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): CCCCn1nc2cc(C(=O)NCc3ccco3)ccc2c1OCC
InChIKey: KLCZUTHBIKPLMC-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 341.41, ALogP 3.76, HBA 5, HBD 1, PSA 69.29, QED 0.68
Compound (SMILES): Cl.Nc1nonc1C(=O)NCCNCc1cc(Br)ccc1OCc1ccc(F)cc1
InChIKey: KTUJCALXCDPGHH-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 464.3, ALogP 2.65, HBA 7, HBD 3, PSA 115.3, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIKey: SFGPFFSPAOMLKE-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 421.85, ALogP 2.5, HBA 5, HBD 2, PSA 77.57, QED 0.78
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(NCc3cccs3)C2=O)cc1
InChIKey: YQBAKFDSZZSHKP-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 344.44, ALogP 2.96, HBA 5, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CCCN1C(=O)c2cc(C(=O)Nc3cccc(C(C)=O)c3)ccc2C1Nc1cccc(C(C)=O)c1
InChIKey: PAYSMRSDGRWHAI-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 469.54, ALogP 5.32, HBA 5, HBD 2, PSA 95.58, QED 0.44
Compound (SMILES): O=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1cccc2cccnc12
InChIKey: HAFRIRVSDIUKEJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.28, ALogP 4.14, HBA 5, HBD 1, PSA 85.36, QED 0.44
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3n2)c1
InChIKey: UHANBQZQNWYWJB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 452.44, ALogP 4.62, HBA 5, HBD 0, PSA 59.73, QED 0.46
Compound (SMILES): COc1ccc(/C=C/C(=O)c2c(C)nc3ccccn23)cc1
InChIKey: BDUPTEXAYHRIKB-DHZHZOJOSA-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 292.34, ALogP 3.55, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): CC(C)c1nnc(NS(C)(=O)=O)s1
InChIKey: DSHVSSFNAYOMRF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 221.31, ALogP 1.03, HBA 5, HBD 1, PSA 71.95, QED 0.83
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cn1cc2c(n1)CCCC2
InChIKey: LJZYIWDONBNXFH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 2.81, HBA 3, HBD 0, PSA 38.13, QED 0.85
Compound (SMILES): CC(NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: FTEBGPHHVXIKPY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.45, ALogP 4.32, HBA 3, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): COc1ccc(Nc2nc(=O)c3cc([N+](=O)[O-])ccc3s2)cc1
InChIKey: UAZVMKDQOXQMQF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 329.34, ALogP 3.32, HBA 7, HBD 1, PSA 94.36, QED 0.58
Compound (SMILES): COc1cc2c(cc1NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)oc1ccccc12
InChIKey: DJTRTKBBRWJJSH-MDZDMXLPSA-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 433.46, ALogP 5.27, HBA 6, HBD 1, PSA 79.16, QED 0.4
Compound (SMILES): N#Cc1c(S)nc2c(c1-c1ccncc1)CCCC2
InChIKey: RDDCJKWXCSJOSQ-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 267.36, ALogP 3.18, HBA 4, HBD 1, PSA 49.57, QED 0.81
Compound (SMILES): COc1ccc(CNc2ncc(-c3cccc([N+](=O)[O-])c3)n2C)c(OC)c1OC.O=C(O)C(=O)O
InChIKey: POPRNHBMLITEHS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.42, ALogP 3.63, HBA 8, HBD 1, PSA 100.68, QED 0.46
Compound (SMILES): O=C(CC1CCCCC1)OCn1nnc2ccccc2c1=O
InChIKey: JGDYBGKZVWWMSL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.35, ALogP 2.26, HBA 6, HBD 0, PSA 74.08, QED 0.81
Compound (SMILES): CCOC(=O)c1cnc(SC2CC(=O)N(c3ccc(C)cc3)C2=O)nc1N
InChIKey: JPIWYDQSLLBUSJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.43, ALogP 1.97, HBA 8, HBD 1, PSA 115.48, QED 0.47
Compound (SMILES): Cc1cc(C)c(NC(=O)C[N+](C)(C)CC(O)COc2cccc3ccccc23)c(C)c1.[Cl-]
InChIKey: UDBUPAOLIXWSFM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.56, ALogP 4.22, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): CCOC(=O)CN1C(=O)C(=O)c2cccc(C)c21
InChIKey: LWUXEIAMFDJIGP-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 247.25, ALogP 1.09, HBA 4, HBD 0, PSA 63.68, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)Nc1ccc3c(c1)OCCO3)C(c1cccnc1)N(C)C2=O
InChIKey: KHRYCVGPQFKQAY-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 475.5, ALogP 3.42, HBA 7, HBD 1, PSA 99.22, QED 0.6