lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: TWDDFGUXTRUDSK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.79, ALogP 4.09, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): COc1cccc(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CCC2)c1
InChIKey: UGINTMOWPRGKBD-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 414.53, ALogP 3.25, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): COCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2c1=O
InChIKey: KQFOHEPFIKSICS-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  67044 nM (pChEMBL 4.173999786376953)
Descriptors: MW 437.42, ALogP 1.98, HBA 5, HBD 3, PSA 117.36, QED 0.49
Compound (SMILES): Cc1cccc(Nc2nnc(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c3ccccc23)c1
InChIKey: RLDJXJNLXMWGOA-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 = 4523 nM (pChEMBL 5.340000152587891)
Descriptors: MW 441.49, ALogP 5.09, HBA 7, HBD 1, PSA 93.42, QED 0.34
Compound (SMILES): N[C@H](Cc1ccc2oc3cc(=O)c4ccccc4c-3nc2c1)C(=O)O.O=[N+]([O-])O
InChIKey: BNIGYSSWARYXFF-BTQNPOSSSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 334.33, ALogP 2.4, HBA 5, HBD 2, PSA 106.42, QED 0.44
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)O)cc1
InChIKey: WUVZUPQRHXCIKE-QRJSTWQJSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 249.27, ALogP 1.3, HBA 3, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCCCO)c1OC
InChIKey: SGCAFOUQXIRVOS-SNAWJCMRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.37, ALogP 0.46, HBA 6, HBD 3, PSA 122.16, QED 0.44
Compound (SMILES): Cc1ccc(C)c(N/C([S-])=C(/C(=O)c2ccc(OC(F)F)cc2)[n+]2ccccc2)c1
InChIKey: XMZKHISMXJERTP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.49, ALogP 4.86, HBA 4, HBD 1, PSA 42.21, QED 0.25
Compound (SMILES): COc1ccc(CCn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)cc1OC
InChIKey: CUDTYDPCGLURIU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.53, ALogP 3.16, HBA 7, HBD 1, PSA 68.72, QED 0.61
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4ccc(O)c(O)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: AOLXDXDYQASKFZ-UADVTRIOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 625.7, ALogP 4.55, HBA 7, HBD 2, PSA 112.31, QED 0.22
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)N1CCc2ccccc2C1
InChIKey: YWOBTEHNVMIYGH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 351.43, ALogP 3.41, HBA 5, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)O)cc1N=C(S)Nc1ccc(Br)cc1Cl
InChIKey: WZYHTVHYMPYTDL-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 399.7, ALogP 5.14, HBA 2, HBD 3, PSA 61.69, QED 0.38
Compound (SMILES): COc1cc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(N(C)C)o2)cc(OC)c1OC
InChIKey: IYYYQROVXNWBLU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.5, ALogP 3.57, HBA 8, HBD 0, PSA 91.1, QED 0.56
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3ccco3)C(=O)C2=CO1
InChIKey: VXTFOXNJJNKZLC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 386.36, ALogP 2.41, HBA 8, HBD 0, PSA 109.11, QED 0.54
Compound (SMILES): COc1ccc(C(C[N+](=O)[O-])C2(c3ccc(OC)c(OC)c3)C(=O)c3ccccc3C2=O)cc1
InChIKey: XUKUGAAXOXZCIB-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 461.47, ALogP 4.09, HBA 7, HBD 0, PSA 104.97, QED 0.28
Compound (SMILES): CCSc1nnc2ccc(-c3ccco3)nn12
InChIKey: RZTMHSOPGVGFIJ-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 246.29, ALogP 2.5, HBA 6, HBD 0, PSA 56.22, QED 0.66
Compound (SMILES): COc1cc(OC)nc(S(C)(=O)=O)n1
InChIKey: ITDVJJVNAASTRS-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 218.23, ALogP -0.1, HBA 6, HBD 0, PSA 78.38, QED 0.66
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Nc2ccc3nccnc3c2)CC1
InChIKey: PQDJAYDWWZKETI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.37, ALogP 2.44, HBA 5, HBD 1, PSA 84.42, QED 0.87
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)c2ccc(C)cc2Cl)cc1
InChIKey: VGWZLJJPLHKPFP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 302.76, ALogP 3.64, HBA 3, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): CC1=CC(=C(C#N)C#N)C=C(C)N1CCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: ZRXAVABWKIZOBR-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 471.39, ALogP 4.61, HBA 5, HBD 1, PSA 86.4, QED 0.65
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: XNNRBQQBTSJBHG-INIZCTEOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 464.48, ALogP 1.74, HBA 7, HBD 3, PSA 139.48, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(N2C(=O)c3cccc4c(O)ccc(c34)C2=O)cc1
InChIKey: SRNZTNLQHOVBRJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.34, ALogP 3.3, HBA 4, HBD 2, PSA 86.71, QED 0.7
Compound (SMILES): CCN1C(=O)N(c2cccc3ccccc23)C(C)=CC1(C)C
InChIKey: OVNZNOHKQQYMRF-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 294.4, ALogP 4.78, HBA 1, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): C=C1C(=O)O[C@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@H]12
InChIKey: CVUANYCQTOGILD-UKTARXLSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 232.32, ALogP 3.24, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: WCYKQPXORCKWCA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.39, ALogP 3.5, HBA 7, HBD 1, PSA 74.73, QED 0.72
Compound (SMILES): COc1ccc2nc(O)c(CN(CC3CCCO3)C(=O)Nc3ccccc3)cc2c1
InChIKey: QUTURFOXOGPOGI-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 407.47, ALogP 4.16, HBA 5, HBD 2, PSA 83.92, QED 0.64
Compound (SMILES): COc1ccc(C2c3c(ncn(CCN4CCOCC4)c3=N)Oc3ccc4ccccc4c32)cc1
InChIKey: MEZAVJNOAZTJPC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 4.14, HBA 7, HBD 1, PSA 72.6, QED 0.42
Compound (SMILES): CC(=O)c1c(C)[n+]([O-])c2cc(C)ccc2[n+]1[O-]
InChIKey: UVVJEGRTNLTTDX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 232.24, ALogP 0.93, HBA 3, HBD 0, PSA 70.95, QED 0.42
Compound (SMILES): O=C(COc1ccc2ccccc2c1)NC1CC1
InChIKey: VFMZRUNGMPHSRF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.29, ALogP 2.5, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CCN(CC)CCn1c(NC(=O)c2ccc(C(F)(F)F)cc2)nc2ccccc21
InChIKey: PUJNIYQBEOIWAK-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 404.44, ALogP 4.65, HBA 4, HBD 1, PSA 50.16, QED 0.62
Compound (SMILES): O=C(CC1Sc2ccccc2NC1=O)OCc1cc(=O)oc2cc(O)ccc12
InChIKey: CPLUPJVUVTZVJN-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 397.41, ALogP 3.04, HBA 7, HBD 2, PSA 105.84, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2ccc(O)c(OCC)c2)cc1
InChIKey: SROCSVCAABASIM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 473.49, ALogP 4.7, HBA 7, HBD 2, PSA 117.89, QED 0.37
Compound (SMILES): CC(C)Cn1c(=O)c2ccccc2n2c(SCC(=O)N3c4ccccc4CC3C)nnc12
InChIKey: QTBNHJIDIWBQPX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 447.56, ALogP 3.77, HBA 7, HBD 0, PSA 72.5, QED 0.44
Compound (SMILES): COc1cccc(C(=O)Nc2cc(-c3ccccc3)no2)c1
InChIKey: QTGPRPZDUWZSRU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 3.6, HBA 4, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(N)cccn2c1C(=O)c1ccc(OC)cc1
InChIKey: LOUKECMLPXHWPH-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 478.59, ALogP 3.13, HBA 8, HBD 1, PSA 125.01, QED 0.47
Compound (SMILES): Cc1ccccc1-n1c(C)cc(/C=C2\NC(=O)NC2=O)c1C
InChIKey: WYIHAUUPDQZTGK-ZROIWOOFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.34, ALogP 2.58, HBA 3, HBD 2, PSA 63.13, QED 0.66
Compound (SMILES): Cc1ccc(-c2nc(C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)no2)cc1
InChIKey: NXWJYKOQIRPDQB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.5, ALogP 3.92, HBA 5, HBD 0, PSA 76.3, QED 0.67
Compound (SMILES): CCN1CCCc2cc(CN(CCN3CCOCC3)C(S)=Nc3ccccc3OC)ccc21
InChIKey: QJFSEGAAYOKMKF-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 468.67, ALogP 4.22, HBA 5, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC(=C1C2C=CC1C1C(=O)NC(=O)C21)c1ccccc1
InChIKey: FRLZAGNPTZJUDI-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.31, ALogP 2.16, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CN2CCCC2)c(C(=O)OCC)c1C
InChIKey: DTJBJPHFHVUZSA-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 368.46, ALogP 2.44, HBA 7, HBD 1, PSA 84.94, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)o2)cc1S(=O)(=O)N1CCCCC1
InChIKey: HRVJGDHBXBYJLH-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 478.62, ALogP 4.01, HBA 8, HBD 1, PSA 105.4, QED 0.51
Compound (SMILES): Cc1ccc(CN(C(=O)COc2cccc([N+](=O)[O-])c2)c2ccccn2)o1
InChIKey: QQVFYVYZPQYJAE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 367.36, ALogP 3.5, HBA 6, HBD 0, PSA 98.71, QED 0.47
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)C1CCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MVEUSYKRGOCOEW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.94, ALogP 1.19, HBA 5, HBD 1, PSA 100.62, QED 0.79
Compound (SMILES): CCOc1ccc(CN2CCN(Cc3cc4ccccc4[nH]3)CC2CCO)cc1
InChIKey: HYVUSMHYYSUJIS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.53, ALogP 3.64, HBA 4, HBD 2, PSA 51.73, QED 0.61
Compound (SMILES): CCC(C)NC(=O)CCS(=O)(=O)c1ccc(Br)s1
InChIKey: IUJXMGLNDNPNES-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.29, ALogP 2.59, HBA 4, HBD 1, PSA 63.24, QED 0.85
Compound (SMILES): CCOc1ccc(NC2SC(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: JXLMYAXVKLZYGE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.42, ALogP 3.72, HBA 5, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2cccnc2)=NO1
InChIKey: ZEPLKWCPXKSSGO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.88, ALogP 5.21, HBA 5, HBD 0, PSA 47.37, QED 0.64
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: QOKLWPUCDVDBCQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.41, ALogP 2.92, HBA 3, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): Cn1c(=O)c(-c2ccccc2)c(O)c2ccccc21
InChIKey: CLKIYIWKKBDFBS-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 251.29, ALogP 2.91, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)c1ccc2ccccc2c1
InChIKey: SCKYLISPOXJRGR-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 363.4, ALogP 4.6, HBA 5, HBD 1, PSA 88.89, QED 0.24
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCC4CCCO4)c3n2)cc1
InChIKey: HOVKKKSVEANXDC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.4, ALogP 3.25, HBA 6, HBD 1, PSA 77.75, QED 0.68
Compound (SMILES): COC(=O)c1c(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)sc(C)c1C
InChIKey: GIDXZXAABGJBOC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.47, ALogP 2.67, HBA 8, HBD 1, PSA 113.87, QED 0.58
Compound (SMILES): Oc1cc(OCc2ccccc2)ccc1-c1[nH]ncc1-c1ccccc1
InChIKey: KICYLOMHIDJZFF-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 342.4, ALogP 5.03, HBA 3, HBD 2, PSA 58.14, QED 0.53
Compound (SMILES): N#CC1=C(N)Oc2cc(O)c(Cl)cc2C1c1ccccc1F
InChIKey: OXUFIHYOBGMXJW-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 42180 nM (pChEMBL 4.380000114440918)
Descriptors: MW 316.72, ALogP 3.4, HBA 4, HBD 2, PSA 79.27, QED 0.84
Compound (SMILES): CC1(C(=O)O)C2C=CC(C2)C1C(=O)NCc1ccccc1
InChIKey: WGVKJVVFEYTDBY-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 285.34, ALogP 2.22, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIKey: XBQHODQABCWXLN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 484.38, ALogP 3.57, HBA 7, HBD 2, PSA 133.15, QED 0.46
Compound (SMILES): Nc1c(Cl)cc2c(c1Oc1ccccc1)C(=O)c1ccccc1C2=O
InChIKey: FHQOKPLYBWEGCB-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 349.77, ALogP 4.49, HBA 4, HBD 1, PSA 69.39, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2C)cc1
InChIKey: YKBCCEUTWLIFOK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 402.5, ALogP 3.45, HBA 8, HBD 1, PSA 86.11, QED 0.48
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)c1ccccc1n2CC
InChIKey: RRKLVHDIPAPSOL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.37, ALogP 4.55, HBA 2, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(F)cc3)cc2)ncn1
InChIKey: FCXQECPBHWAPLO-NYYWCZLTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.54, ALogP 2.95, HBA 7, HBD 3, PSA 122.31, QED 0.34
Compound (SMILES): CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(Cc3ccco3)C=C2C1=O
InChIKey: DYPMLFGUEOSHIU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 504.54, ALogP 4.9, HBA 7, HBD 0, PSA 100.61, QED 0.33
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1ccc(Cl)nc1
InChIKey: UKTAGCWLDAWJDX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.86, ALogP 6.04, HBA 5, HBD 0, PSA 49.57, QED 0.39
Compound (SMILES): CC(C)C(=O)NC(c1cccc([N+](=O)[O-])c1)c1ccc2cccnc2c1O
InChIKey: VKNRECYYHACCGX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 365.39, ALogP 3.71, HBA 5, HBD 2, PSA 105.36, QED 0.53
Compound (SMILES): Nc1nc(Cc2ccccc2)nc(Cc2ccccc2)c1-c1ccccc1
InChIKey: YYHHGERFHBNSHG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 351.45, ALogP 4.91, HBA 3, HBD 1, PSA 51.8, QED 0.56
Compound (SMILES): CC(=O)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: LOUBIJQIOFNZDP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 281.31, ALogP 2.48, HBA 4, HBD 1, PSA 65.79, QED 0.92
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: HQHDVHRPVIITBY-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 358.46, ALogP 2.2, HBA 4, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): O=C(CCS(=O)(=O)c1cccc2nonc12)NCCc1ccccc1Cl
InChIKey: PTNAMCFEVYXWFB-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 393.85, ALogP 2.4, HBA 6, HBD 1, PSA 102.16, QED 0.66
Compound (SMILES): O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CC1
InChIKey: JPJQSAUKAYGDOQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.36, ALogP 3.41, HBA 4, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): COc1ccc(C2=NN(C(=O)/C=C/c3ccccc3)C(c3ccccc3)C2)c(OC(C)=O)c1
InChIKey: NHOPCFDQUMPFTB-DTQAZKPQSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 53800 nM (pChEMBL 4.269999980926514)
Descriptors: MW 440.5, ALogP 5.01, HBA 5, HBD 0, PSA 68.2, QED 0.31
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCN(CC)CC)ccc2c1=O
InChIKey: LBKMVXAXELJZNY-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.51, ALogP 2.34, HBA 5, HBD 2, PSA 87.2, QED 0.58
Compound (SMILES): CCCCCOC(=O)c1cc(O)nc2ccccc12
InChIKey: VNSRXRMHBGLCAW-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 259.3, ALogP 3.29, HBA 4, HBD 1, PSA 59.42, QED 0.66
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1OC
InChIKey: UINNXWIGFDRZCF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.42, ALogP 3.47, HBA 7, HBD 1, PSA 102.1, QED 0.58
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1c(=O)n(CC(=O)NCc2ccccc2Cl)c(=O)c2sccc21
InChIKey: WFVLYWHVAKGOLC-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 527, ALogP 3.23, HBA 8, HBD 2, PSA 111.43, QED 0.35
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)Nc3ncccc3C)C2)c(C)n(C)c1C
InChIKey: HQCFXBYTIUYZNX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 462.57, ALogP 2.56, HBA 7, HBD 1, PSA 110.6, QED 0.66
Compound (SMILES): Cc1ccccc1C1=NCC(=O)N(CC(=O)N2CCCCC2)c2sc(C)c(C)c21
InChIKey: ZEGCFQCCBOLNMI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.56, ALogP 3.87, HBA 4, HBD 0, PSA 52.98, QED 0.77
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIKey: RSDXSMRSFNWWSD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.36, ALogP 3.4, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): Cc1cc(C)c(C#N)c(SCCS(=O)(=O)Cc2ccc(Cl)cc2)n1
InChIKey: SVVNUCITHPDVCV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.92, ALogP 3.93, HBA 5, HBD 0, PSA 70.82, QED 0.71
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)c(O)c2ccccc21
InChIKey: KZVSFIFAIVNCIY-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 398.89, ALogP 4.48, HBA 4, HBD 2, PSA 71.33, QED 0.58
Compound (SMILES): O=C(c1ccc(Cl)cc1)n1cnc2ccccc21
InChIKey: OVVCIYOIMITAHY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.69, ALogP 3.38, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CN(C)C(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: VOLCWHFFNBBUHL-GBESFXJTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.43, ALogP 3.38, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1
InChIKey: LRSXGTIRCZSFBF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.36, ALogP 4.07, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1ccccc1N=C(S)N(Cc1ccccn1)Cc1ccccc1Cl
InChIKey: SZZYOWNJUVHJHU-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 397.93, ALogP 5.36, HBA 3, HBD 1, PSA 37.72, QED 0.35
Compound (SMILES): COCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)cc1
InChIKey: IVWMHIPJZIUIRY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.45, ALogP 3.63, HBA 7, HBD 0, PSA 74.83, QED 0.42
Compound (SMILES): CC(C)CC(=O)Nc1cccc(-c2cn3ccsc3n2)c1
InChIKey: TXQYGLLOLNREPP-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. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.4, ALogP 4.05, HBA 4, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): c1ccc2c(c1)OC[C@@H](C1=NCCN1)O2
InChIKey: HPMRFMKYPGXPEP-JTQLQIEISA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 204.23, ALogP 0.83, HBA 4, HBD 1, PSA 42.85, QED 0.74
Compound (SMILES): Cc1ccc(O)cc1.Cc1cccc(O)c1.Cc1ccccc1O
InChIKey: QTWJRLJHJPIABL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 324.42
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C(Cc3ccccc3)n3cccc3)CC2)c1C
InChIKey: LHEQXMWEIUWNSP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.53, ALogP 4.24, HBA 3, HBD 0, PSA 28.48, QED 0.66
Compound (SMILES): Cc1ccc(O)c2ncccc12
InChIKey: RPVGLMKJGQMQSN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 159.19, ALogP 2.25, HBA 2, HBD 1, PSA 33.12, QED 0.64
Compound (SMILES): COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(N2CCN(C)CC2)cc1
InChIKey: KZAWBAONFXVOLN-NRDMVMEKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.52, ALogP 1.72, HBA 6, HBD 1, PSA 56.25, QED 0.79
Compound (SMILES): O=Cc1ccc(OC(=O)c2cccnc2)cc1
InChIKey: MEASBTFUQUJCEP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 227.22, ALogP 2.11, HBA 4, HBD 0, PSA 56.26, QED 0.46
Compound (SMILES): CSc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIKey: JOFUTZDYSFRUFM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.43, ALogP 3.02, HBA 3, HBD 1, PSA 46.17, QED 0.87