lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2)c2ccccc2O1
InChIKey: ACYVFGZQCUCPSF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 481.59, ALogP 3.87, HBA 5, HBD 1, PSA 80.34, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C)n(CCOC)c2ccc(O)cc12
InChIKey: PZFCREHIGJIJOD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.32, ALogP 2.48, HBA 5, HBD 1, PSA 60.69, QED 0.85
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)N1CCc2ccccc2C1
InChIKey: ACGDOENMVGVLMG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.53, ALogP 3.97, HBA 7, HBD 1, PSA 84.39, QED 0.45
Compound (SMILES): CCc1ccc(Nc2nc3ccccc3c(=O)s2)cc1
InChIKey: FSECYCJPCKJOTP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 282.37, ALogP 3.96, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CCOc1ccc(NC(=O)CCNC(=O)c2ccc(Br)cc2)cc1
InChIKey: OWSDUGVJRPRBNM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 391.27, ALogP 3.61, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): CNC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIKey: OTXLBWIERYDFFG-AWEZNQCLSA-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 372.43, ALogP 1.66, HBA 5, HBD 3, PSA 113.18, QED 0.61
Compound (SMILES): Oc1c(N=NC(S)=Nc2ccccc2F)c2ccccc2n1Cc1ccc(F)cc1
InChIKey: FBFWFJCHJCOIJV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.46, ALogP 6.37, HBA 4, HBD 2, PSA 62.24, QED 0.17
Compound (SMILES): COc1ccc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2Cl)cc1
InChIKey: CTVMHVXGAGQXBP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.23, ALogP 3.44, HBA 5, HBD 1, PSA 83.14, QED 0.34
Compound (SMILES): COC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1Cl
InChIKey: QDXWGXGBZRTXDF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 399.81, ALogP 2.42, HBA 7, HBD 1, PSA 100.16, QED 0.74
Compound (SMILES): CC(=O)c1cc(F)c(N2CCN(C(=O)C(C)(C)C)CC2)cc1C
InChIKey: RAKAQQPZWZMPGS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.41, ALogP 3.03, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Fc1ccc(-n2c(S)nnc2Cn2nnc3ccccc32)cc1
InChIKey: WJXOIIYKGKPFKN-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 326.36, ALogP 2.49, HBA 7, HBD 1, PSA 61.42, QED 0.59
Compound (SMILES): CCOC(=O)c1cc(NC(=O)NCc2ccco2)c(C)nc1C
InChIKey: INQUTDRWPPVMDR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.35, ALogP 2.79, HBA 5, HBD 2, PSA 93.46, QED 0.83
Compound (SMILES): COc1ccc(C(NC(=O)C2CCCCC2)c2c(O)ccc3ccccc23)cc1
InChIKey: AOKXVRMFXRYFGO-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 389.5, ALogP 5.34, HBA 3, HBD 2, PSA 58.56, QED 0.62
Compound (SMILES): CC(OC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)C(=O)N(C)Cc1ccccc1
InChIKey: KNUVGFSHCXFTPA-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 512.55, ALogP 3.7, HBA 5, HBD 0, PSA 83.99, QED 0.53
Compound (SMILES): CCC(=O)Nc1ccc(Cl)c(NC(=O)C(C)C)c1
InChIKey: OCSZKRTYSGJTDG-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 268.74, ALogP 3.28, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): CCc1cccc(CC)c1N(COC)C(=O)Cn1cnc2ccccc21
InChIKey: IDHIFYJRLHRZAN-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 351.45, ALogP 3.8, HBA 4, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1cc(Br)c2c(c1)C(O)(N1CCCCC1C)C(=O)N2
InChIKey: JOHVBSNOQSCAAQ-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 339.23, ALogP 2.73, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: UJWZNRKOHUOUPL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 304.37, ALogP 2.44, HBA 3, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): CC1=C(C#N)C(c2ccc(O)cc2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: OBACQLAPDPQRPW-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 308.38, ALogP 4.36, HBA 4, HBD 2, PSA 76.61, QED 0.81
Compound (SMILES): COc1ccccc1CNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: XYWKLPCQRJWMAJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 411.91, ALogP 4.89, HBA 5, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): CCOC(=O)CSc1nc(O)c2cnn(-c3ccc(C)cc3)c2n1
InChIKey: RRJAVHGGPRSCMG-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 344.4, ALogP 2.48, HBA 8, HBD 1, PSA 90.13, QED 0.43
Compound (SMILES): COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O
InChIKey: STLKJGMYLDZFOT-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 481.6, ALogP 2.27, HBA 6, HBD 1, PSA 113.09, QED 0.62
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCN(Cc2ccccc2F)CC1
InChIKey: UKGTYZAQCVLMAU-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 332.81, ALogP 3.44, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3nc(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)cc1OCC
InChIKey: VVRBJZCGBTYZAM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 509.53, ALogP 7.36, HBA 5, HBD 2, PSA 72.48, QED 0.26
Compound (SMILES): Cc1ccccc1CSc1nc(O)c2c(n1)CCC2
InChIKey: JKJHAQYGPRAOGN-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 272.37, ALogP 3.27, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NC(C)C)c3ccccc3c2=O)cc1OC
InChIKey: VGLBZLYPYHFNNY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 424.46, ALogP 1.66, HBA 7, HBD 2, PSA 111.55, QED 0.6
Compound (SMILES): Nc1nc(N)nc(CCCc2nc(N)nc(N)n2)n1
InChIKey: FKMPMGPMZGQACL-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 262.28, ALogP -1.44, HBA 10, HBD 4, PSA 181.42, QED 0.51
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c(C)o1
InChIKey: IJADOUCORMBEKL-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 389.43, ALogP 3.55, HBA 6, HBD 2, PSA 114.44, QED 0.69
Compound (SMILES): COc1ccc(N2CC(C(=O)Nc3nc4ccccc4s3)CC2=O)cc1
InChIKey: YCZDKZABCVWYBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.43, ALogP 3.3, HBA 5, HBD 1, PSA 71.53, QED 0.77
Compound (SMILES): Oc1c2nc3ccc(F)cc3c-2ncn1CCC1=CCCCC1
InChIKey: BUYCJXCCKSYPJE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.36, ALogP 4.27, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): C[C@@H](CNC1CCCCC1)OC(=O)c1ccccc1
InChIKey: DKLKMKYDWHYZTD-ZDUSSCGKSA-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 261.36, ALogP 3.15, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: RZINPPBIIPUBKX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.29, ALogP 2.82, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): COc1cccc(N2CCN(CC(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2)c1
InChIKey: HBJYOXMWMMHCHA-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 472.59, ALogP 3.43, HBA 5, HBD 2, PSA 73.91, QED 0.5
Compound (SMILES): CN(C)CCCN/C=C1\C(=O)NC(=O)N(CCc2ccccc2)C1=O
InChIKey: IWFRLNKPPPGCTA-FYWRMAATSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 344.42, ALogP 0.73, HBA 5, HBD 2, PSA 81.75, QED 0.41
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2CCN(c3nnc(-n4c(C)ccc4C)s3)CC2)c1
InChIKey: WYEXTUIEOVIUMU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.56, ALogP 4.42, HBA 6, HBD 1, PSA 63.05, QED 0.69
Compound (SMILES): Cc1ncc(CN2CCCC(C(=O)Nc3ccc(-c4cccc(F)c4)cc3)C2)n1C
InChIKey: JPHPQMJPTFSEGS-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 406.51, ALogP 4.39, HBA 4, HBD 1, PSA 50.16, QED 0.68
Compound (SMILES): Clc1ccc(-n2nnc(-c3cccnc3)n2)cc1Cl
InChIKey: GEECDESBZYOAFF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 292.13, ALogP 3.03, HBA 5, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): CC(=O)CC(=O)Nc1ccc(Nc2ccccc2)cc1
InChIKey: PDDNWMNOFWGGOL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 268.32, ALogP 3.35, HBA 3, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): COc1ccc(OCCn2cc(C=O)c3ccccc32)cc1
InChIKey: SFRCPMXTOWXILH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 295.34, ALogP 3.54, HBA 4, HBD 0, PSA 40.46, QED 0.65
Compound (SMILES): COC(/C=C/Nc1ccc(Cl)cc1)=C(C#N)C#N
InChIKey: KFVNASNTQWFFCV-VOTSOKGWSA-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 259.7, ALogP 3.21, HBA 4, HBD 1, PSA 68.84, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: OKCBBLGORBRMID-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 348.38, ALogP 2.28, HBA 5, HBD 0, PSA 89.75, QED 0.62
Compound (SMILES): COc1ccccc1C(=O)NCCOc1ccc(C)c(C)c1
InChIKey: XTVLOCITEHQERE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.37, ALogP 3.12, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): O=C(CN(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1
InChIKey: ZITZNSVPEILOKD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.5, ALogP 2.8, HBA 6, HBD 2, PSA 104.54, QED 0.52
Compound (SMILES): Cc1ccc2nsnc2c1S(=O)(=O)N(CCO)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: UOTBVRGDDNJCOW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.55, ALogP 2.21, HBA 10, HBD 2, PSA 134.97, QED 0.42
Compound (SMILES): Cc1ccc2cc3c(nc2c1)N(Cc1ccco1)CC3
InChIKey: IFRKLHPEWFRVON-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 264.33, ALogP 3.7, HBA 3, HBD 0, PSA 29.27, QED 0.71
Compound (SMILES): CNCc1ccccc1OCc1ccccc1F.Cl
InChIKey: MBBMAKWZUDINJQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 245.3, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): Cc1cc(C)c(-c2noc(C(=O)OC(C)(C)C)c2C(=O)OC(C)(C)C)c(C)c1
InChIKey: BVRUNVGNJWKGFA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.48, ALogP 5.18, HBA 6, HBD 0, PSA 78.63, QED 0.68
Compound (SMILES): O=C(c1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1)N1CCOCC1
InChIKey: DOMPVWPZQYUBPW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.23, ALogP 2.68, HBA 4, HBD 0, PSA 51.54, QED 0.84
Compound (SMILES): Fc1cc(Br)ccc1N=C(S)NCCc1ccccc1
InChIKey: UMCPWWLZODVFJA-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 353.26, ALogP 4.34, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): COc1ccccc1N1CC(=O)C(c2nc(O)c3ccccc3n2)=C1N
InChIKey: NJALYGUGCOGFLT-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 348.36, ALogP 2.06, HBA 7, HBD 2, PSA 101.57, QED 0.75
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIKey: UJDXCNHRTOVTLY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 440.5, ALogP 4.54, HBA 5, HBD 1, PSA 71.78, QED 0.46
Compound (SMILES): O=C1CC(=O)N(Cc2cccs2)C(=O)N1
InChIKey: JOYRVKKLDUQABX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 224.24, ALogP 0.72, HBA 4, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2nc1Cc1ccc(F)cc1
InChIKey: UOYVSKQUIKTNID-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 461.52, ALogP 4.88, HBA 6, HBD 1, PSA 81.18, QED 0.31
Compound (SMILES): CN(CC(=O)Nc1cccc(F)c1)C(=O)CC1CCCC1
InChIKey: ADMVBZDDROIZEM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.35, ALogP 2.8, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): C#C[C@]1(O)CCC2C3CCC4=Cc5oncc5C[C@@]4(C)C3CC[C@@]21C
InChIKey: POZRVZJJTULAOH-YEQDYGLLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.46, ALogP 4.22, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): Cc1ccccc1-c1cc(-c2ccccc2O)[nH]n1
InChIKey: JWOVFXQVDVLYKI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 250.3, ALogP 3.76, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1
InChIKey: MHTBSWXRIIHADW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 376.39, ALogP 4.96, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nnc3c4cc(Br)ccc4n(C)c3n2)cc1
InChIKey: QWMNBFSPVMFCPO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 485.37, ALogP 3.97, HBA 7, HBD 2, PSA 101.8, QED 0.42
Compound (SMILES): CCCCN(C(=O)CC1CCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: XRBJXDIFVXOPFF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 364.49, ALogP 2.49, HBA 5, HBD 2, PSA 101.19, QED 0.74
Compound (SMILES): N#Cc1cn(CCOc2ccccc2F)c2ccccc12
InChIKey: IVOXOYGHPHAHHR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.3, ALogP 3.73, HBA 3, HBD 0, PSA 37.95, QED 0.73
Compound (SMILES): Cn1ncc2c(N3CCN(c4ccc(F)cc4)CC3)ncnc21
InChIKey: FRNBAHGZXHWVRN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 312.35, ALogP 1.83, HBA 6, HBD 0, PSA 50.08, QED 0.72
Compound (SMILES): Cc1cc(N)n(-c2ccccc2)n1
InChIKey: FMKMKBLHMONXJM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 173.22, ALogP 1.76, HBA 3, HBD 1, PSA 43.84, QED 0.71
Compound (SMILES): CCC1CCc2nc3sc(C(=O)Nc4cccc(F)c4)c(N)c3cc2C1
InChIKey: LHGDXCUEBWDEAR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.47, ALogP 4.78, HBA 4, HBD 2, PSA 68.01, QED 0.7
Compound (SMILES): CCN(CC)CCCNS(=O)(=O)c1ccc(OC)cc1
InChIKey: HRXOCWBHAKOZGD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.42, ALogP 1.71, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): COc1ccc(Nc2c3c(nc4ccccc24)CCC3)c(OC)c1
InChIKey: PBFQBTABIKSPJC-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 320.39, ALogP 4.48, HBA 4, HBD 1, PSA 43.38, QED 0.77
Compound (SMILES): Fc1cccc(NC(S)=Nc2ccc(Br)cc2)c1
InChIKey: XJVIOEANHWJIII-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 325.21, ALogP 4.62, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: JQXXHWHPUNPDRT-GHGVGPBWSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 822.95, ALogP 4.34, HBA 15, HBD 6, PSA 220.15, QED 0.11
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)NNC(=O)COc2ccc(Br)c(C)c2)cc1
InChIKey: MEQXMBUQGBZDMX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 448.32, ALogP 3.34, HBA 4, HBD 3, PSA 96.53, QED 0.57
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1
InChIKey: CWIAOMAXNQJUJI-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 465.6, ALogP 4.52, HBA 5, HBD 1, PSA 79.37, QED 0.5
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ncccn3)CC2)c1
InChIKey: JURKGGZWCSPDHK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.48, ALogP 3.28, HBA 4, HBD 1, PSA 61.36, QED 0.9
Compound (SMILES): O=C1CCCN1CC(O)CS(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIKey: OTZXEXLVKDHHQU-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 366.27, ALogP 1.89, HBA 4, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1
InChIKey: HEQZKIBJTUEGCD-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 443.57, ALogP 2.83, HBA 5, HBD 0, PSA 70.16, QED 0.71
Compound (SMILES): COc1ccc(CCNC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)cc1
InChIKey: NMBLMWDVHWISJI-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 368.48, ALogP 2.68, HBA 5, HBD 1, PSA 67.35, QED 0.85
Compound (SMILES): CCOc1ccc2oc(C(=O)NCC(C)(C)CN(C)C)c(C)c2c1.Cl
InChIKey: KVQDNKAXURLXRB-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 332.44, ALogP 3.46, HBA 4, HBD 1, PSA 54.71, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC3(O)CCCCC3C2)c2ccccc2)cc1
InChIKey: XCMIHGANQGCVPJ-HMXGKDEJSA-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 442.58, ALogP 3.17, HBA 4, HBD 2, PSA 86.71, QED 0.74
Compound (SMILES): CCC(NC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21)c1ccccc1
InChIKey: IXGZBEOXOJZJEX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.4, ALogP 0.7, HBA 7, HBD 1, PSA 90.92, QED 0.73
Compound (SMILES): Nc1ccc(C(=O)n2c3ccccc3c3ccccc32)cc1
InChIKey: RDVKOJMUJGOOAB-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 286.33, ALogP 4.07, HBA 3, HBD 1, PSA 48.02, QED 0.54
Compound (SMILES): COc1ccc(CC(=O)NCc2nnc(S)n2-c2ccccc2OC)cc1
InChIKey: GIDMTMQMDFIZLX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 384.46, ALogP 2.43, HBA 7, HBD 2, PSA 78.27, QED 0.61
Compound (SMILES): COc1ccc(Br)cc1CN(C)C(=O)c1cc(Cl)c2c(c1)OCCO2
InChIKey: WPWSOHXJCZRAPL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.69, ALogP 4.15, HBA 4, HBD 0, PSA 48, QED 0.74
Compound (SMILES): Cc1c(Br)c(=O)oc2c(C)c(O)ccc12
InChIKey: CUZVPTYKIQMJDT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 269.09, ALogP 2.88, HBA 3, HBD 1, PSA 50.44, QED 0.75
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)c2sccc2C)c1
InChIKey: ZTZTXMLOOTWCGG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.43, ALogP 3.41, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cnccn1
InChIKey: XAUOSOQLCPSEID-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4853 nM (pChEMBL 5.309999942779541)
Descriptors: MW 283.12, ALogP 3.43, HBA 3, HBD 2, PSA 66.91, QED 0.89
Compound (SMILES): O=C(/C=C/Nc1ccc(Nc2ccccc2)cc1)c1cccs1
InChIKey: DJCMGPPQPQFVRT-OUKQBFOZSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.42, ALogP 5.3, HBA 4, HBD 2, PSA 41.13, QED 0.48
Compound (SMILES): O=C(CSc1ccc2c(c1)OCCO2)Nc1ncccc1O
InChIKey: MBRLKYQZJYUHHT-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 318.35, ALogP 2.29, HBA 6, HBD 2, PSA 80.68, QED 0.84
Compound (SMILES): COc1ccc(OC)c(CCNc2nc3cc(OC)c(OC)cc3c3nc(-c4cccnc4)nn23)c1
InChIKey: ZLUJQWKKFUJWJD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 486.53, ALogP 4.03, HBA 10, HBD 1, PSA 104.92, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)CC)CC2)cc1
InChIKey: UJUQMLJQHINMBF-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 368.46, ALogP 1.86, HBA 5, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): COc1cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)ccc1Oc1nc(Cl)ncc1F
InChIKey: HPKSXDNBGSQVCZ-JYRVWZFOSA-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 459.26, ALogP 5.27, HBA 6, HBD 1, PSA 97.13, QED 0.31
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: NXRCZOUEUBRXNR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.46, ALogP 2.68, HBA 6, HBD 1, PSA 82.33, QED 0.7
Compound (SMILES): O=C(CCC1CCCCC1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: FDFXEUDQYJRMQP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.53, ALogP 4.24, HBA 5, HBD 2, PSA 88.16, QED 0.74
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CSc1nc2c(c(=O)[nH]1)CN(Cc1ccccc1)CC2
InChIKey: JMGIEDVOXYSIST-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 454.98, ALogP 4.02, HBA 5, HBD 2, PSA 78.09, QED 0.43
Compound (SMILES): CCOc1ccccc1CNCCO.Cl
InChIKey: QIVCTIAHNZGBGE-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 195.26, ALogP 1.17, HBA 3, HBD 2, PSA 41.49, QED 0.67
Compound (SMILES): Cc1nc(NC(=O)CSc2ccccc2N)sc1C
InChIKey: AOQKEHLFFMTMEW-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 293.42, ALogP 3.07, HBA 5, HBD 2, PSA 68.01, QED 0.67