lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCc3ccccc3C2)nc1
InChIKey: HPLLSERLIHRSNQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 255.28, ALogP 2.55, HBA 4, HBD 0, PSA 59.27, QED 0.61
Compound (SMILES): N#C/C(=C\c1cn(CCOc2ccccc2F)c2ccccc12)C(=O)NCc1cccs1
InChIKey: LBUYEQZOOVDBSJ-NBVRZTHBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.52, ALogP 5.14, HBA 5, HBD 1, PSA 67.05, QED 0.3
Compound (SMILES): O=C(CCCNC(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1
InChIKey: IKJKDXOZTRFUOE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 348.81, ALogP 3.31, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): COC(=O)c1ccc(NC(S)=NC2CCCCC2)cc1
InChIKey: VIFRIMYFKGKSIP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.4, ALogP 3.5, HBA 3, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)OCc1ccccc1
InChIKey: OBIUHZQJIPUZAR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.83, ALogP 2.43, HBA 8, HBD 0, PSA 91.9, QED 0.45
Compound (SMILES): COc1cc2c3c(c1)C1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2cc(O)ccc21
InChIKey: LNVLJDOBBDAVML-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.45, ALogP 3.32, HBA 6, HBD 2, PSA 108.81, QED 0.74
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)NC2CCCC2)cn3C)CC1
InChIKey: DQEUWGWEAKLPPM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.56, ALogP 2.63, HBA 5, HBD 1, PSA 88.48, QED 0.81
Compound (SMILES): Cc1ccc(Cc2cnc(N3C(=N)SC(C)C3=O)s2)cc1
InChIKey: RSAOXLOEGBLZFW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.44, ALogP 3.45, HBA 5, HBD 1, PSA 57.05, QED 0.94
Compound (SMILES): COc1cc(NC(=O)COC(=O)c2cnc(C)cn2)c(C)cc1[N+](=O)[O-]
InChIKey: HLJIGYSOTLIAJT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 360.33, ALogP 1.81, HBA 8, HBD 1, PSA 133.55, QED 0.47
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIKey: DAZYQJLVLDNZOB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.36, ALogP 2.16, HBA 7, HBD 1, PSA 92.32, QED 0.74
Compound (SMILES): COc1cc(C(=O)NN=C(S)NCc2ccco2)cc(OC)c1OC
InChIKey: FQULMXBRNHZCBC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.41, ALogP 2.03, HBA 6, HBD 3, PSA 94.32, QED 0.3
Compound (SMILES): CCNc1nc(Oc2ccc(Cl)cc2Cl)cc(C(F)(F)F)n1
InChIKey: NHNXQSZGTZWFIW-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 352.14, ALogP 5.03, HBA 4, HBD 1, PSA 47.04, QED 0.84
Compound (SMILES): CCC(N=C(S)NC1CCCCC1)c1ccccc1
InChIKey: OMVKJUORDWRZNK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 276.45, ALogP 4.35, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(NC(=O)CSc3ccccc3)cc2F)CC1
InChIKey: WWVQLEMJBXHDDN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.47, ALogP 3.31, HBA 4, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CCOCCOC(=O)c1ccc(-n2cncn2)nc1
InChIKey: SMZLRUIMHUOFKQ-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 262.27, ALogP 0.86, HBA 7, HBD 0, PSA 79.13, QED 0.57
Compound (SMILES): Br.NCCCC(=O)OC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O
InChIKey: UBSHRRXBQVFHLS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.72, ALogP 3.5, HBA 5, HBD 2, PSA 93.78, QED 0.68
Compound (SMILES): O=C(O)Cn1c(SCCOc2ccccc2F)nc2ccccc21
InChIKey: ZNRFTUGFUAAFSR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.38, ALogP 3.43, HBA 5, HBD 1, PSA 64.35, QED 0.52
Compound (SMILES): Nc1nc(Nc2cccc3ccccc23)nc(C2CCCC2=O)n1
InChIKey: BQKRFZWEWZMHLD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.37, ALogP 3.19, HBA 6, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): Cn1c(N2CCCCC2)nc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C
InChIKey: VIVQRWZJOFSTIS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.32, ALogP 2.23, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): CN(CC(=O)Nc1ccccc1Br)C(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: DNQZQGKZLLBMIP-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 496.36, ALogP 4.07, HBA 4, HBD 2, PSA 87.74, QED 0.49
Compound (SMILES): COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCN3C(=O)c4ccccc4C3=O)nc2c1
InChIKey: DJVINBDGUBQPHI-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 471.49, ALogP 3.52, HBA 8, HBD 0, PSA 98.57, QED 0.19
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NC(C)c2ccccc2)C1
InChIKey: ZSYSWLASVLNMKZ-WYMLVPIESA-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 446.57, ALogP 2.79, HBA 6, HBD 1, PSA 95.75, QED 0.7
Compound (SMILES): COc1ccc(CCN(Cc2cc3cc(C)ccc3nc2O)C(C)=O)cc1OC
InChIKey: IVKZEKCDVRDWBI-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 394.47, ALogP 3.86, HBA 5, HBD 1, PSA 71.89, QED 0.66
Compound (SMILES): COc1cccc(C(=O)C2CCCN(C/C=C/c3ccccc3OC)C2)c1
InChIKey: NNHULKVKJVUBFA-UXBLZVDNSA-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 365.47, ALogP 4.31, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): COc1ccc(N(CC(=O)NC(C)(C)C)C(=O)c2ccco2)cc1
InChIKey: ZEOQJLUCKCYILO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.38, ALogP 2.85, HBA 4, HBD 1, PSA 71.78, QED 0.91
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)N2CCCCC2)CC1
InChIKey: GHYCBGNNNVZIFN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.56, ALogP 1.88, HBA 4, HBD 0, PSA 78, QED 0.75
Compound (SMILES): N#Cc1cccc(NC(=O)CSc2sc3c(O)cc(O)nc3c2C#N)c1
InChIKey: OBOFFTQBSKCCHO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.43, ALogP 3.18, HBA 8, HBD 3, PSA 130.03, QED 0.59
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)n1
InChIKey: ZKVQXJQPGWJBOI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 429.5, ALogP 3.04, HBA 7, HBD 1, PSA 105.67, QED 0.35
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(C)o2)ccc1N1CCCC1
InChIKey: BMVCNSJAKYBAHE-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 455.54, ALogP 4.25, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): COc1ccc(C2=Nn3c([n+](C)c4ccccc43)SC2)cc1.[Br-]
InChIKey: IEWUBXKQIFCPGN-UHFFFAOYSA-M
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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 310.4, ALogP 2.83, HBA 4, HBD 0, PSA 30.4, QED 0.68
Compound (SMILES): Cc1cc(C(=O)COC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)c(C)n1Cc1ccco1
InChIKey: ABZLIEMBEPQISP-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 463.32, ALogP 4.21, HBA 6, HBD 1, PSA 90.54, QED 0.4
Compound (SMILES): COC(=O)c1cc(/C=C/c2ccccc2)on1
InChIKey: FSLSTBOIVMYKMU-BQYQJAHWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 229.24, ALogP 2.63, HBA 4, HBD 0, PSA 52.33, QED 0.76
Compound (SMILES): CN1CCC2(CC1)Nc1nc(SCc3ccc(Cl)cc3)nn1C1=C2CN(C)CC1
InChIKey: KXBCVGCYEHSXCS-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 431.01, ALogP 3.66, HBA 7, HBD 1, PSA 49.22, QED 0.75
Compound (SMILES): CN(C)c1oc(-c2ccccc2Cl)nc1P(=O)(c1ccccc1)c1ccccc1
InChIKey: WVBGVKOFTVPUES-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.85, ALogP 4.7, HBA 4, HBD 0, PSA 46.34, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(O)cc(-c3ccccc3)n2)cc1
InChIKey: XFZBDBWLQKFUCS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 336.42, ALogP 4.13, HBA 5, HBD 1, PSA 63.08, QED 0.43
Compound (SMILES): CC(c1ccon1)N(C)Cc1c[nH]nc1-c1ccc(-c2ccccc2)cc1
InChIKey: KHAXBWDAURYEBN-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 358.45, ALogP 4.92, HBA 4, HBD 1, PSA 57.95, QED 0.53
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccc(Cl)cc2)sc(C)c1C
InChIKey: HIIIFEYSGNFUPQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.91, ALogP 5.22, HBA 4, HBD 2, PSA 50.69, QED 0.34
Compound (SMILES): Cc1cccc2c1N(CCOc1ccccc1)C(=O)C2=O
InChIKey: APZMVIUFGITNIS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 281.31, ALogP 2.6, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1
InChIKey: MEACCDYDYGCTLV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 347.8, ALogP 2.85, HBA 4, HBD 1, PSA 65.79, QED 0.93
Compound (SMILES): O=C(CN1CCc2ccccc2C1)Nc1ccccc1N1CCCCCC1.O=C(O)C(=O)O
InChIKey: MWYYBQWXDRGRIO-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 363.51, ALogP 4.06, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CCCSc1nnc(NC(=O)Nc2ccccc2OC)s1
InChIKey: AKXCMNJOMQDENN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 324.43, ALogP 3.69, HBA 6, HBD 2, PSA 76.14, QED 0.63
Compound (SMILES): CCCCn1c(=O)c2ccccc2n2c(S)nnc12
InChIKey: NURBAHNZLYZFMA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.35, ALogP 2.13, HBA 6, HBD 1, PSA 52.19, QED 0.74
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccs1)NCc1ccco1
InChIKey: XQZKNQBOAXKWRH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 314.39, ALogP 1.33, HBA 5, HBD 2, PSA 88.41, QED 0.81
Compound (SMILES): Cc1cc(C)c2c3c(c(-c4ccccc4)n2n1)c(=O)n(C)c(=O)n3C
InChIKey: YHYJRTZOOFLMRM-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 2.17, HBA 6, HBD 0, PSA 61.3, QED 0.54
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cnsn2)cc1
InChIKey: MMQAYCGYYDVJFN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.86, HBA 5, HBD 1, PSA 58.12, QED 0.9
Compound (SMILES): CS(=O)(=O)N(Cc1ccc(C(=O)NN=C2CCCCCC2)cc1)c1ccccc1
InChIKey: JKDYCOHKTVTGOI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.54, ALogP 4.09, HBA 4, HBD 1, PSA 78.84, QED 0.57
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2C)c1C
InChIKey: GXVMSINNQGKVSK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 423.51, ALogP 3.65, HBA 7, HBD 0, PSA 75.35, QED 0.39
Compound (SMILES): Cc1cccc(N2C(=O)c3cccc(Oc4ccc(Cl)cc4)c3C2=O)c1
InChIKey: NPROVLMOJKKTOP-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 363.8, ALogP 5.24, HBA 3, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): COc1cc(SC)ccc1C(=O)OC1CCOC1=O
InChIKey: FBSIBUJZILJXAL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.32, ALogP 1.89, HBA 6, HBD 0, PSA 61.83, QED 0.62
Compound (SMILES): C1=CC2CCC1ON2c1ccccc1
InChIKey: SWADYRHRRIXQKS-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 187.24, ALogP 2.53, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): Oc1c(Br)cc(Br)cc1CN1CCN(Cc2ccccc2)CC1
InChIKey: CNAPXSVYNCJBGH-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 440.18, ALogP 4.24, HBA 3, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(Cc2ccncc2)c1
InChIKey: KDGHQGPBZNKUHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 66110 nM (pChEMBL 4.179999828338623)
Descriptors: MW 323.15, ALogP 1.84, HBA 5, HBD 0, PSA 61.19, QED 0.81
Compound (SMILES): CNC(=S)N(Cc1ccco1)Cc1cc2cc(OC)ccc2nc1O
InChIKey: IPQYIQAPRZOMLF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 357.44, ALogP 3.05, HBA 5, HBD 2, PSA 70.76, QED 0.68
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2OC)c(O)c1
InChIKey: PDVMBRVMTLWCSP-CCEZHUSRSA-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 480.56, ALogP 3.63, HBA 6, HBD 2, PSA 105.17, QED 0.4
Compound (SMILES): Cc1cccc2c(C(=O)n3cccn3)cc(-c3ccccc3Cl)nc12
InChIKey: ACENVHMHQIXQNE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.81, ALogP 4.75, HBA 4, HBD 0, PSA 47.78, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NC3CCCCC3)CC2)cc1
InChIKey: SWLIWBBIBJTWPX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.57, ALogP 3.53, HBA 3, HBD 2, PSA 75.27, QED 0.78
Compound (SMILES): COc1ccccc1C1=Nn2c(nnc2C2CCCCC2)SC1
InChIKey: KTEVGGUWUTZRTC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.44, ALogP 3.69, HBA 6, HBD 0, PSA 52.3, QED 0.86
Compound (SMILES): COCC(C)NS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1
InChIKey: PYIVPHJGLSBWMZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 349.41, ALogP 1.65, HBA 5, HBD 2, PSA 97.39, QED 0.79
Compound (SMILES): Cc1c(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cccc1C(=O)O
InChIKey: GIJCDLWVQKOOTC-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 404.49, ALogP 4.34, HBA 3, HBD 3, PSA 78.43, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc2nc(SCC(=O)NCCOc3ccccc3)sc2c1
InChIKey: JFUQKZUBBGFMPN-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 401.51, ALogP 3.54, HBA 6, HBD 2, PSA 80.32, QED 0.45
Compound (SMILES): CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C1CCCCC1.Cl
InChIKey: ACAPDIODIQRTFR-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.35, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): OCCN1CCN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)CC1
InChIKey: WXDSHBVXQJCSBK-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 368.87, ALogP 3.06, HBA 5, HBD 1, PSA 52.49, QED 0.77
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN1CCOCC1
InChIKey: SSAJGKVLLCPRQP-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 338.36, ALogP 0.76, HBA 7, HBD 1, PSA 86.33, QED 0.77
Compound (SMILES): O=C(O)CSc1nccn1-c1cccc(Cl)c1
InChIKey: JRWOMBUIKGZZBQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 268.73, ALogP 2.7, HBA 4, HBD 1, PSA 55.12, QED 0.87
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)c3ccccc3)CC2)cc1
InChIKey: PYGTXBGQDQVBGC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.49, ALogP 3.91, HBA 4, HBD 1, PSA 61.88, QED 0.69
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2cn(C)c3ccccc23)CC1
InChIKey: RUSICPQUUYJGKQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.91, ALogP 4.03, HBA 3, HBD 0, PSA 28.48, QED 0.68
Compound (SMILES): COCCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c2c1=O
InChIKey: HDVLKYBRCBZJIZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 521.63, ALogP 0.22, HBA 11, HBD 1, PSA 139.62, QED 0.39
Compound (SMILES): O=C(O)C1=C[C@H](c2cccs2)C[C@H](OCCCCO)O1
InChIKey: QGELZLUQWUEDLM-GXFFZTMASA-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 298.36, ALogP 2.34, HBA 5, HBD 2, PSA 75.99, QED 0.76
Compound (SMILES): c1ccc(CC2CCN(C3=Nc4cccc5cccc3c45)CC2)cc1
InChIKey: PJKHNWNFBXWBEU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 326.44, ALogP 5.19, HBA 2, HBD 0, PSA 15.6, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: OXPULQCFKPYREN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.56, ALogP 2.27, HBA 5, HBD 1, PSA 86.79, QED 0.71
Compound (SMILES): O=C(O)C1Cc2[nH]cnc2C(c2ccccc2O)N1
InChIKey: WHUQCPQHHXPQDJ-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 259.26, ALogP 0.8, HBA 4, HBD 4, PSA 98.24, QED 0.64
Compound (SMILES): CCOC(=O)C1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CC(=O)OC)ccc2O1
InChIKey: XBWQDTPRXVHDRY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.45, ALogP 2.94, HBA 7, HBD 0, PSA 99.21, QED 0.58
Compound (SMILES): O=C(COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21)Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: UKRGIBUUYHGHQV-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 507.4, ALogP 1.21, HBA 8, HBD 1, PSA 115.65, QED 0.3
Compound (SMILES): CCc1ccccc1NC(=O)N1CCC(NC(=O)C(Cc2ccc(OC)c(OC)c2)NC(C)=O)CC1
InChIKey: DXJVCDNMXADWFH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 496.61, ALogP 3.13, HBA 5, HBD 3, PSA 109, QED 0.49
Compound (SMILES): COC(=O)C1CCN(C(=O)CCCOc2ccccc2)CC1
InChIKey: HYFLDIXUUXEXLC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.37, ALogP 2.26, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): COc1cccc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)c1
InChIKey: PSRYBZDEEXBKMI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.22, ALogP 3.69, HBA 3, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Cc2ccccc2F)cc1
InChIKey: ORZUSIUTPQZIEF-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 371.46, ALogP 3.08, HBA 3, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NNC(=O)C(=O)NC2CCCCC2)cc1
InChIKey: PKSDRQWATNVYBO-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 319.36, ALogP 0.91, HBA 4, HBD 3, PSA 96.53, QED 0.57
Compound (SMILES): COc1ccc(N2CCN(C(N)=C(C(C)=O)C(C)=O)CC2)cc1
InChIKey: OLWOWQXSTZFABG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.39, ALogP 1.17, HBA 6, HBD 1, PSA 75.87, QED 0.5
Compound (SMILES): O=C(COC(=O)c1cnc(Cl)c(Cl)c1)NCc1cccs1
InChIKey: PEAASHDRTYSGSY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.21, ALogP 2.92, HBA 5, HBD 1, PSA 68.29, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)c(OC)c1
InChIKey: AYVPLULUJAHKKX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 453.54, ALogP 5.06, HBA 5, HBD 1, PSA 63.69, QED 0.44
Compound (SMILES): c1ccc(-c2ccnc3nc(-n4cccc4)nn23)cc1
InChIKey: VKVOHDHDDYVNQB-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 261.29, ALogP 2.58, HBA 5, HBD 0, PSA 48.01, QED 0.56
Compound (SMILES): CCCN(CCC)C(=O)CSc1nc2ccccc2c(=O)n1CC1COc2ccccc2O1
InChIKey: NSFQBPSBLNGLQM-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 467.59, ALogP 3.98, HBA 7, HBD 0, PSA 73.66, QED 0.35
Compound (SMILES): NC(=O)c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)cc1
InChIKey: JXWCHHWCVFRXBV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 530.6, ALogP 1.59, HBA 8, HBD 2, PSA 148.34, QED 0.49
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: KTXKZCCZSRAHIW-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 447.52, ALogP 3, HBA 5, HBD 0, PSA 78, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)N2CCc3ccccc32)cc1
InChIKey: NBVNOPJERHMNTM-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 299.36, ALogP 3.35, HBA 3, HBD 1, PSA 58.41, QED 0.52
Compound (SMILES): COc1ccc(CCNC(=O)CSc2ccc(Br)cc2)cc1OC
InChIKey: KHWKLODZKLEHDN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 410.33, ALogP 3.92, HBA 4, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): CCCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(C)on3)nc21
InChIKey: XOXBOQPXJXIEIL-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 382.45, ALogP 3.42, HBA 8, HBD 1, PSA 98.73, QED 0.51
Compound (SMILES): CCOc1ccc(CNC(=O)c2cc3oc4ccccc4c3n2C)cc1
InChIKey: FLTHIPLRXAWGNV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.4, ALogP 4.25, HBA 4, HBD 1, PSA 56.4, QED 0.59
Compound (SMILES): Cc1cccc(NC(NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1
InChIKey: MCBINBGRNISDNM-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 402.67, ALogP 4.44, HBA 4, HBD 2, PSA 84.27, QED 0.33
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O
InChIKey: FFAQILVGBAELHN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 393.49, ALogP 3.04, HBA 7, HBD 1, PSA 66.53, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccccc1)Oc1cccc(C(=S)N2CCOCC2)c1
InChIKey: WTPITTVUDPVVJO-MDZDMXLPSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 353.44, ALogP 3.31, HBA 4, HBD 0, PSA 38.77, QED 0.36
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)cc1
InChIKey: PFQUNPPUOYTUBC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 453.59, ALogP 2.43, HBA 5, HBD 1, PSA 103.86, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(N)ncc2-c2csc(C)n2)c(O)c1
InChIKey: XYAQXIKXNTYRBV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 314.37, ALogP 2.87, HBA 7, HBD 2, PSA 94.15, QED 0.77