lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)[nH]n3)SC2)cc1
InChIKey: TUFHEEZPYAMHFI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Bioassay Evaluation: Compound samples (in 3-5 mg quantities) were evaluated in a variety of assays. All compound submissions were fully characterized (1H, 13C, IR, HRMS), satisfied purity criteria (≥95% LC/MC, ELS).
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 358.43, ALogP 3.69, HBA 6, HBD 1, PSA 71.75, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(C#Cc2ccc(NC(C)=O)cc2)cc1
InChIKey: ZVJCAZYCLGOEGI-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 292.34, ALogP 3, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CCC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C
InChIKey: MKPWTSCCSVBNBI-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 375.52, ALogP 2.24, HBA 7, HBD 0, PSA 65.06, QED 0.78
Compound (SMILES): COc1ccc(-c2csc(N3CCOCC3)n2)cc1OC
InChIKey: WZTHHDXVZGTKEG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 306.39, ALogP 2.66, HBA 6, HBD 0, PSA 43.82, QED 0.87
Compound (SMILES): CCC(C)[C@H](NC(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)OC
InChIKey: FIKUABFGRMXMCJ-PKHIMPSTSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 39880 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.49, ALogP 2.54, HBA 4, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): Oc1c(N=NC(S)=Nc2ccccc2F)c2ccccc2n1Cc1ccccc1F
InChIKey: GWQSBAHZAAERAF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.46, ALogP 6.37, HBA 4, HBD 2, PSA 62.24, QED 0.17
Compound (SMILES): Cc1cc2c3nonc3ccc2n1C
InChIKey: XTVMSAJMKAXOLV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 187.2, ALogP 2.02, HBA 4, HBD 0, PSA 43.85, QED 0.54
Compound (SMILES): CCOC(=O)c1cc(C)n(Cc2ccccc2)c1C
InChIKey: XTRWPGXOJALRSL-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 257.33, ALogP 3.33, HBA 3, HBD 0, PSA 31.23, QED 0.79
Compound (SMILES): C=C(C)COc1ccc(-c2[nH]nc(C)c2-c2ccc(OC)c(OC)c2)c(O)c1
InChIKey: MTVAPLLKMKQKPO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.44, ALogP 4.73, HBA 5, HBD 2, PSA 76.6, QED 0.58
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)c1
InChIKey: RJGRZEFNIAMZRB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.39, ALogP 4.33, HBA 3, HBD 2, PSA 63.25, QED 0.73
Compound (SMILES): CCN(C(C)=O)c1nnc(CSc2nc3ccccc3s2)s1
InChIKey: WXEMVCFQYCHUOI-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 350.49, ALogP 3.81, HBA 7, HBD 0, PSA 58.98, QED 0.65
Compound (SMILES): C=CC[C@@H]1Cc2c(Br)ccc(Br)c2[C@@H](CC=C)N1.Cl
InChIKey: WNUCDJWJJXMIAL-BWTUWSSMSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.12, ALogP 4.92, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)CC1
InChIKey: SLNAJMLYFYLENB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.06, ALogP 2.75, HBA 6, HBD 0, PSA 78.75, QED 0.65
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1cc2ccccn2n1
InChIKey: LGXOILVHSIPSNL-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 336.4, ALogP 2.42, HBA 5, HBD 1, PSA 58.87, QED 0.79
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)c3nn(C)cc3[N+](=O)[O-])sc2C)cc1C
InChIKey: SSVYZBWWFLPCPS-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 371.42, ALogP 3.63, HBA 7, HBD 1, PSA 102.95, QED 0.56
Compound (SMILES): N#CC1(C#N)CC(C=O)=C(N)C1(C#N)CC(=O)c1ccc(F)cc1
InChIKey: NTQOKJZPTQBYSC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.3, ALogP 1.76, HBA 6, HBD 1, PSA 131.53, QED 0.66
Compound (SMILES): Cn1c(=O)c2c(nc(NN/C=C3/C(=O)NC(=S)N(c4ccccc4)C3=O)n2C)n(C)c1=O
InChIKey: OHGDZAWCGHSJEP-LUAWRHEFSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 454.47, ALogP -0.78, HBA 11, HBD 3, PSA 135.29, QED 0.2
Compound (SMILES): CC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)oc1/C=C/N(C)C
InChIKey: UQFKNUUKMYSGSY-BQYQJAHWSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 394.35, ALogP 3.65, HBA 5, HBD 1, PSA 79.62, QED 0.78
Compound (SMILES): Fc1ccccc1CSc1nnc(-c2cccs2)o1
InChIKey: VLKILGMZOMZYGQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 292.36, ALogP 4.23, HBA 5, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): CC1(C)NC(=O)N(CCCCOc2ccc3ccccc3c2Cl)C1=O
InChIKey: BMDPNLCCRALHKN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.84, ALogP 3.98, HBA 3, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): Cc1ccc(OCCN2CCN(CC(O)Cn3c4ccccc4c4ccccc43)CC2)cc1.O=C(O)C(=O)O
InChIKey: JRRYGOQHLHGOEK-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 443.59, ALogP 4.16, HBA 5, HBD 1, PSA 40.87, QED 0.44
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: UWZKYWHZMAUGDF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.36, ALogP 4.01, HBA 6, HBD 1, PSA 90.39, QED 0.56
Compound (SMILES): COc1cccc(OCCSc2nnc3sc4ccccc4n23)c1
InChIKey: YKADQZBLEZCFSF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.46, ALogP 4.12, HBA 7, HBD 0, PSA 48.65, QED 0.38
Compound (SMILES): Cc1ccc(NCc2ccco2)cc1C.O=C(O)C(=O)O
InChIKey: DUUOCJYVYVSAIL-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 201.27, ALogP 3.51, HBA 2, HBD 1, PSA 25.17, QED 0.82
Compound (SMILES): Cc1ccc[n+](-c2nc([O-])sc2C=NNc2ccc([N+](=O)[O-])cc2)c1
InChIKey: FKDCKFZJYVRFTF-UHFFFAOYSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))]
Measurement: IC50 = 10098 nM (pChEMBL 5)
Descriptors: MW 355.38, ALogP 2.16, HBA 7, HBD 1, PSA 107.36, QED 0.33
Compound (SMILES): CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4cccc5ccccc45)c(=O)c23)CO1
InChIKey: SKWSDKAJOKAIFF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.52, ALogP 3.89, HBA 7, HBD 1, PSA 86.11, QED 0.53
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3nnc(-c4ccccc4F)n3C)C2=O)cc1
InChIKey: RRUINTDKDGGRDZ-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 412.45, ALogP 3.05, HBA 7, HBD 0, PSA 77.32, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(C(=O)Nc3cccnc3)o2)cc1
InChIKey: XDOSFNFEPZZWKS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.35, ALogP 3.77, HBA 5, HBD 1, PSA 81.43, QED 0.72
Compound (SMILES): CCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2c(n(CC(C)C)c1=O)CCCC2
InChIKey: WFXNGMUXQURSKY-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 464.57, ALogP 3.53, HBA 7, HBD 2, PSA 106.22, QED 0.56
Compound (SMILES): Cc1cc2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2n1C
InChIKey: HINARVISCHQVBB-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 411.53, ALogP 3.2, HBA 4, HBD 1, PSA 71.41, QED 0.7
Compound (SMILES): CCCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)=O)C2
InChIKey: ZTURWKAFJDMKLZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 413.57, ALogP 5.06, HBA 5, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)c(C)c1
InChIKey: TVNBYCYZEQXVHN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 4.16, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)NC(=O)c1onc(CSc2ccc(C(C)C)cc2)c1C(=O)O
InChIKey: YAAIOYQSSKQRHO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.45, ALogP 3.93, HBA 5, HBD 2, PSA 92.43, QED 0.73
Compound (SMILES): Cn1c(C(C#N)C2=C(Cl)C(=O)N(c3ccccc3)C2=O)nc2ccccc21
InChIKey: LCWAXFDFQCIKKI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.8, ALogP 3.25, HBA 5, HBD 0, PSA 78.99, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2C=CC=NN21
InChIKey: VJHOKVMYCNDOMR-MKXGPGLRSA-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 489.75, ALogP 4, HBA 5, HBD 1, PSA 82.08, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccoc2)cc1
InChIKey: ATIQXFYTSDVDTE-QPJJXVBHSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 228.25, ALogP 3.18, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)c(Cn3nnc4ccccc43)c2)cc1
InChIKey: DPVFHMWNLCQOKP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 491.55, ALogP 5.27, HBA 7, HBD 1, PSA 81.51, QED 0.35
Compound (SMILES): CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F
InChIKey: JICSHEYVRHMKLI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 470.46, ALogP 4.59, HBA 7, HBD 1, PSA 81.12, QED 0.46
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)n1
InChIKey: DBGLWWCIXGHCDG-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 486.26, ALogP 4.36, HBA 7, HBD 2, PSA 98.78, QED 0.61
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)NCc2ccco2)c1
InChIKey: QYQQQJYXLDPSBO-BQYQJAHWSA-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 315.33, ALogP 2.16, HBA 5, HBD 1, PSA 77.77, QED 0.63
Compound (SMILES): Cc1cccn2c(=O)c(/C=C(\C#N)C(N)=O)c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc12
InChIKey: UFNOGMROBMXWCI-LDADJPATSA-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 472.51, ALogP 1.45, HBA 9, HBD 1, PSA 126.19, QED 0.44
Compound (SMILES): CCOC(=O)c1sc([S+](C)[O-])c2c1CCc1conc1-2
InChIKey: USHCPDWUWDCEDT-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.38, ALogP 2.42, HBA 6, HBD 0, PSA 75.39, QED 0.64
Compound (SMILES): COC(=O)Cc1ccc(NC(S)=NCCSc2ccc(Cl)cc2)cc1
InChIKey: ODBBRHZJOQHNCX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.95, ALogP 4.55, HBA 4, HBD 2, PSA 50.69, QED 0.18
Compound (SMILES): CCOc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIKey: KALKZDFQSNIVEO-OVCLIPMQSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 461.27, ALogP 3.31, HBA 5, HBD 3, PSA 113.96, QED 0.43
Compound (SMILES): CCCCOc1[nH]cnc2c3cc(C)ccc3nc1-2
InChIKey: SVVABIHPCOCHPI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 255.32, ALogP 3.55, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C)cn(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: GNJANBUZCVEFHA-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 386.45, ALogP 3.45, HBA 4, HBD 1, PSA 68.17, QED 0.73
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)COc3c(CO)cc(F)cc3CO)c2C)cc1C
InChIKey: NQOALKLMEGSGLC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 411.47, ALogP 4.1, HBA 5, HBD 2, PSA 71.69, QED 0.57
Compound (SMILES): CCOc1ccc(-c2nnc(Nc3ccc(OC)c(C(=O)N4CCCCC4)c3)c3ccccc23)cc1
InChIKey: GBROOSOLBZYXCA-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 482.58, ALogP 6.07, HBA 6, HBD 1, PSA 76.58, QED 0.34
Compound (SMILES): CCc1nc(Nc2ccc3c(c2)OCCO3)c2oc3ccccc3c2n1.Cl
InChIKey: NRTIFBHAILBNPE-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 347.37, ALogP 4.45, HBA 6, HBD 1, PSA 69.41, QED 0.59
Compound (SMILES): COc1cccc2oc(-c3ccco3)cc(=O)c12
InChIKey: QUYKZBOAPTWJQD-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 242.23, ALogP 3.06, HBA 4, HBD 0, PSA 52.58, QED 0.69
Compound (SMILES): O=C(NCCCN1CCOCC1)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIKey: HCFCGILXICFWLF-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 383.86, ALogP 2.92, HBA 6, HBD 1, PSA 84.71, QED 0.47
Compound (SMILES): CCCCN=C(S)Nc1ccc(Oc2ccccc2)cc1
InChIKey: WMUMMRQASOQEKE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.43, ALogP 4.98, HBA 2, HBD 2, PSA 33.62, QED 0.34
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN5CCCC5C4)c3n2)cc1
InChIKey: OTTXTXCDQWKBEW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.46, ALogP 3.26, HBA 6, HBD 0, PSA 62.97, QED 0.64
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: GPEHNVLFPXCMIT-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 474.57, ALogP 4.84, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)Nc1cc(Cl)ccc1Cl)C1CCN2CC1
InChIKey: VMFCPKMXXMFGCB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.34, ALogP 4.69, HBA 5, HBD 1, PSA 69.02, QED 0.73
Compound (SMILES): CC(C)CCN=C(S)Nc1ccccn1
InChIKey: URCIADWJZCLGRK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 223.34, ALogP 2.83, HBA 2, HBD 2, PSA 37.28, QED 0.47
Compound (SMILES): CC(C)Oc1ccc(C(CCNCc2ccc(O)cc2)c2ccccc2)cc1
InChIKey: GZMRVEFNKBOYQH-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 12838 nM (pChEMBL 4.889999866485596)
Descriptors: MW 375.51, ALogP 5.49, HBA 3, HBD 2, PSA 41.49, QED 0.49
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)Nc2cc(F)ccc2F)c(C)o1
InChIKey: PESZKZPFTWJOSQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.44, ALogP 3.79, HBA 5, HBD 1, PSA 89.27, QED 0.66
Compound (SMILES): Cc1ccc(/C(O)=C(/C([S-])=Nc2ccc(SC(F)F)cc2)[n+]2ccccc2)cc1[N+](=O)[O-]
InChIKey: NLIITKQSZYVQCU-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 473.53, ALogP 5.67, HBA 6, HBD 1, PSA 79.61, QED 0.07
Compound (SMILES): Cc1sc2nc(CN(Cc3cccs3)C(=O)NC3CCCCC3)nc(O)c2c1C
InChIKey: QQPSMMIKUOFMFX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.6, ALogP 5.12, HBA 6, HBD 2, PSA 78.35, QED 0.59
Compound (SMILES): COc1ccccc1Oc1ccc(Oc2ccccc2OC)cc1
InChIKey: KTCNVKZOXMPOLU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.36, ALogP 5.29, HBA 4, HBD 0, PSA 36.92, QED 0.62
Compound (SMILES): Cl.Oc1ccc(CCNc2c3ccccc3nc3ccccc23)cc1O
InChIKey: MDVWCFHFBAZYEF-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2764 nM (pChEMBL 5.559999942779541)
Descriptors: MW 330.39, ALogP 4.45, HBA 4, HBD 3, PSA 65.38, QED 0.38
Compound (SMILES): CCc1cc2c(CN3CCN(CC)CC3)cc(=O)oc2cc1O
InChIKey: PKIGYMMVHJFWHY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.4, ALogP 2.2, HBA 5, HBD 1, PSA 56.92, QED 0.88
Compound (SMILES): O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MYNSQDLETAOVJE-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 478.64, ALogP 5.28, HBA 3, HBD 1, PSA 43.78, QED 0.52
Compound (SMILES): Cc1cccc2[nH]c3c(N4CC=C(c5ccc(F)cc5)CC4)ncnc3c12
InChIKey: IRCFFIDIJYAKGX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 358.42, ALogP 4.85, HBA 3, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(N)n2)o1
InChIKey: VODMZOFVPVXYQT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.76, ALogP 4.42, HBA 4, HBD 1, PSA 75.84, QED 0.76
Compound (SMILES): CC(C)C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccccc1
InChIKey: LPXZGDXPFOYJSG-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 377.44, ALogP 3.23, HBA 6, HBD 0, PSA 84.66, QED 0.7
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2Cc2ccco2)cc1
InChIKey: CUTFPBUFSPOAJZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.54, ALogP 5.43, HBA 8, HBD 1, PSA 90.38, QED 0.24
Compound (SMILES): CC(C)Oc1ccc(CCc2nnc(S)n2Cc2ccccc2)cc1
InChIKey: YLAQBSIIONCHJC-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 353.49, ALogP 4.19, HBA 5, HBD 1, PSA 39.94, QED 0.65
Compound (SMILES): CC(=O)c1ccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3ccccc3c2=O)cc1
InChIKey: JXPZAZXMHFXFIL-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 453.52, ALogP 5.04, HBA 6, HBD 1, PSA 84.82, QED 0.22
Compound (SMILES): CCOc1ccccc1C1C(C#N)=C(N)Nc2onc(-c3ccccc3)c21
InChIKey: XYTDLUGDHRJOKJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2472 nM (pChEMBL 5.610000133514404)
Descriptors: MW 358.4, ALogP 3.99, HBA 6, HBD 2, PSA 97.1, QED 0.73
Compound (SMILES): CCNc1nc(Cl)nc(Sc2nc(C)cc(C)n2)n1
InChIKey: OBMHBKARSUYTAO-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 296.79, ALogP 2.51, HBA 7, HBD 1, PSA 76.48, QED 0.87
Compound (SMILES): Cc1nc(NC(=O)CC(C)C)sc1-c1csc(Nc2ccc(Cl)cc2Cl)n1
InChIKey: UEPAFTSBLNBLOK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.41, ALogP 6.61, HBA 6, HBD 2, PSA 66.91, QED 0.45
Compound (SMILES): Cc1cc(C)c(C#N)c(OCC(=O)c2ccc(Br)cc2)n1
InChIKey: KYSGIYCYZXKHIP-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 345.2, ALogP 3.59, HBA 4, HBD 0, PSA 62.98, QED 0.79
Compound (SMILES): CCCCc1cc(=O)oc2c(CN(C)C)c(O)ccc12
InChIKey: MUSUVMDVWQVBIN-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.35, ALogP 2.9, HBA 4, HBD 1, PSA 53.68, QED 0.85
Compound (SMILES): O=C(NC(=S)NC1CCCCCC1)c1cncc(Br)c1
InChIKey: OYAAPTSTSSOGLX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 356.29, ALogP 3.17, HBA 3, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): O=C1C=C(O)CC(c2ccc(Cl)cc2)C1
InChIKey: DLZDPGBOQGNSNO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 222.67, ALogP 3.23, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): OCCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: LBOZHQUNGDNWNA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.26, ALogP 2.28, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): C/C(=C\c1ccccc1)C(=O)Nc1nccs1
InChIKey: NMSJVSMDGGLYBX-MDZDMXLPSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 2092 nM (pChEMBL 5.679999828338623)
Descriptors: MW 244.32, ALogP 3.19, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(OCCCF)cc1)Nc1ccnc(-c2cccnc2)n1
InChIKey: WAGXXOADNJFZNO-RMKNXTFCSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 378.41, ALogP 3.93, HBA 5, HBD 1, PSA 77, QED 0.47
Compound (SMILES): CCCCCc1nc2ccccc2c(=O)n1-c1ccccc1[N+](=O)[O-]
InChIKey: QNXYBPNWCLRSAV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 337.38, ALogP 4.03, HBA 5, HBD 0, PSA 78.03, QED 0.39
Compound (SMILES): Cn1c(N2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)nc2ccccc21
InChIKey: DLHNNYLMZQSCKP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.41, ALogP 3.95, HBA 4, HBD 1, PSA 53.4, QED 0.71
Compound (SMILES): COC(=O)c1c(-c2cccs2)csc1NC(=O)c1cccnc1
InChIKey: XJSRSHNGWWHVGL-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 344.42, ALogP 3.91, HBA 6, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): Oc1cccc(C(Nc2nccs2)c2ccc3cccnc3c2O)c1
InChIKey: UUVFMWBOSPFVIZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.42, ALogP 4.3, HBA 6, HBD 3, PSA 78.27, QED 0.51
Compound (SMILES): CCOc1ccc(CC(=O)C2C(=O)CC(C)(C)CC2=O)cc1OCC
InChIKey: QQRDZDUHKQDNON-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 346.42, ALogP 3.17, HBA 5, HBD 0, PSA 69.67, QED 0.71
Compound (SMILES): O=C(CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Oc1cccc2cccnc12
InChIKey: JNZQRBWGCFZPOE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.42, ALogP 2.58, HBA 5, HBD 0, PSA 76.57, QED 0.35
Compound (SMILES): CC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CCC3)cc1
InChIKey: VJGDROGPTBOECG-SILNSSARSA-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 496.59, ALogP 6.17, HBA 6, HBD 1, PSA 85.36, QED 0.25
Compound (SMILES): CCCn1nnc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)n1
InChIKey: FSXQCTWKDDGIGU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.76, ALogP 3.25, HBA 6, HBD 1, PSA 85.84, QED 0.78
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)CSc1nnnn1C
InChIKey: OFHMVPOWLNZPFF-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 431.54, ALogP 3.46, HBA 9, HBD 1, PSA 99, QED 0.45
Compound (SMILES): Cc1cc(C)n2[nH]c(=O)c(N=Nc3cccc(C(F)(F)F)c3)c2n1
InChIKey: FQVAFGRKZUFQLS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 335.29, ALogP 4.07, HBA 5, HBD 1, PSA 74.88, QED 0.72