lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N/N=C/c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIKey: CJIZAYRSUFWXLX-VZUCSPMQSA-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 269.21, ALogP 1, HBA 7, HBD 2, PSA 123.29, QED 0.48
Compound (SMILES): COc1cccc(/C=N/n2c(S)nnc2COc2ccccc2)c1OC
InChIKey: RGXNUXQTLZHXFS-YBFXNURJSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.43, ALogP 3.05, HBA 8, HBD 1, PSA 70.76, QED 0.51
Compound (SMILES): CCc1cccc2c(/C=N/NC(=O)c3cccc(S(=O)(=O)Nc4ccccc4Cl)c3)c[nH]c12
InChIKey: DXOBFIGSOKZMEU-JFLMPSFJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 480.98, ALogP 4.95, HBA 4, HBD 3, PSA 103.42, QED 0.26
Compound (SMILES): CCOC(=O)c1c(/N=C/C2C(=O)CCCC2=O)sc2c1CCCC2
InChIKey: NOISBFAGPAPWPG-VXLYETTFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.44, ALogP 3.44, HBA 6, HBD 0, PSA 72.8, QED 0.47
Compound (SMILES): COc1cc(/C=N/O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIKey: KOXBMNHXCXHWIV-RQZCQDPDSA-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 400.25, ALogP 3.34, HBA 6, HBD 1, PSA 85.19, QED 0.36
Compound (SMILES): O=c1c2cn[nH]c2[nH]c(=S)n1-c1ccccc1F
InChIKey: APCDYVTZQMJLCR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 262.27, ALogP 1.91, HBA 4, HBD 2, PSA 66.47, QED 0.66
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc(C)cn2)cc1OC
InChIKey: PIFLDHHUVGCABF-CMDGGOBGSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.34, ALogP 3.22, HBA 5, HBD 1, PSA 60.45, QED 0.66
Compound (SMILES): CC(C)C(=O)Nc1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIKey: NALXJECTZSGYJG-ZVBGSRNCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.16, ALogP 4.28, HBA 4, HBD 3, PSA 90.79, QED 0.44
Compound (SMILES): COc1ccc(C/C(C)=N/NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: JMOUVZGKNZAYLJ-LDADJPATSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.29, ALogP 3.35, HBA 4, HBD 1, PSA 67.76, QED 0.6
Compound (SMILES): CC1CCC/C(=N\NC(=O)COc2ccc(Cl)cc2Cl)C1
InChIKey: OHINBUMHDDOGKO-LDADJPATSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 329.23, ALogP 4.05, HBA 3, HBD 1, PSA 50.69, QED 0.85
Compound (SMILES): Cc1cccc(NCC(=O)N/N=C\c2cccc(Oc3ccccc3)c2)c1
InChIKey: KKVRXZVXWOZFBU-IWIPYMOSSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 359.43, ALogP 4.35, HBA 4, HBD 2, PSA 62.72, QED 0.49
Compound (SMILES): CC(/N=c1\ccccn1C(=O)Nc1ccc(F)cc1)c1ccco1
InChIKey: HNUFBQPOCQNXHP-LVZFUZTISA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.34, ALogP 3.96, HBA 4, HBD 1, PSA 59.53, QED 0.79
Compound (SMILES): Fc1ccc(/N=c2\ssnc2Cl)c(F)c1
InChIKey: CFHBCHPPTGZOPK-WQLSENKSSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 25320 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.71, ALogP 3.37, HBA 4, HBD 0, PSA 25.25, QED 0.73
Compound (SMILES): CCN1/C(=N\N)c2cccc3cccc1c23
InChIKey: DFSVZXRNYAZIHU-SQFISAMPSA-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 211.27, ALogP 2.3, HBA 2, HBD 1, PSA 41.62, QED 0.58
Compound (SMILES): COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C(=O)O)c1OC
InChIKey: MZOWRDVJTQNQLQ-IUXPMGMMSA-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 390.31, ALogP 2.66, HBA 9, HBD 2, PSA 166.43, QED 0.39
Compound (SMILES): COc1cc(/C=N/N=C(\N)c2nonc2N)cc(OC)c1O
InChIKey: ZAYPFYKGTALTES-PJQLUOCWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.28, ALogP 0.11, HBA 9, HBD 3, PSA 154.37, QED 0.4
Compound (SMILES): CC(C)Nc1c(N)c(=O)oc2ccccc12
InChIKey: YFPGSQGDUNVBMD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 218.26, ALogP 2.2, HBA 4, HBD 2, PSA 68.26, QED 0.76
Compound (SMILES): O/N=C/CCn1c(=S)sc2ccccc21
InChIKey: MEYBFSNRQXGONK-IZZDOVSWSA-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 238.34, ALogP 3.28, HBA 5, HBD 1, PSA 37.52, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N(C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: XFQSHZXLYZCSFS-GHVJWSGMSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.56, ALogP 3.76, HBA 4, HBD 0, PSA 83.88, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc2ccccc2n1
InChIKey: AWDXYPNDQWGNIR-VXLYETTFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.32, ALogP 2.73, HBA 5, HBD 1, PSA 72.81, QED 0.59
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(Br)s1
InChIKey: XJIUQKPTYXEISN-VGOFMYFVSA-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 325.19, ALogP 4.48, HBA 4, HBD 0, PSA 55.5, QED 0.47
Compound (SMILES): O=C(N/N=C\c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)o1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: OHPHJCOGCSDKKA-NTFVMDSBSA-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 553, ALogP 4.29, HBA 7, HBD 3, PSA 139.1, QED 0.16
Compound (SMILES): C/C(=N\N=C(c1ccccc1)c1ccccc1)c1cccs1
InChIKey: HULVSJVSDJNHLL-HMMYKYKNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 304.42, ALogP 5.01, HBA 3, HBD 0, PSA 24.72, QED 0.48
Compound (SMILES): CC1=C(C#N)C(=O)N(C)C(=O)/C1=N\c1ccc(N(C)C)cc1
InChIKey: XNLDSALKXMOTER-JXAWBTAJSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.33, ALogP 1.66, HBA 5, HBD 0, PSA 76.77, QED 0.78
Compound (SMILES): COc1ccc(C2=NN(C(=O)CN3CCCCC3)C(c3cc(Cl)ccc3O)C2)cc1
InChIKey: YODBWSJJWXVPEL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 427.93, ALogP 4.22, HBA 5, HBD 1, PSA 65.37, QED 0.78
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CN3CCCCC3)C(c3cc(Cl)ccc3O)C2)cc1
InChIKey: VFMJZJXBURKBMB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 56210 nM (pChEMBL 4.25)
Descriptors: MW 411.93, ALogP 4.52, HBA 4, HBD 1, PSA 56.14, QED 0.8
Compound (SMILES): O=C(CN1CCCCC1)N1N=C(c2ccc(F)cc2)CC1c1cc(Cl)ccc1O
InChIKey: CGVBOECGFKXDDK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 415.9, ALogP 4.35, HBA 4, HBD 1, PSA 56.14, QED 0.81
Compound (SMILES): O=C(CN1CCCCC1)N1N=C(c2ccc(Cl)cc2)CC1c1cc(Cl)ccc1O
InChIKey: QMKKGZORDAHOMB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 44090 nM (pChEMBL 4.360000133514404)
Descriptors: MW 432.35, ALogP 4.86, HBA 4, HBD 1, PSA 56.14, QED 0.75
Compound (SMILES): COc1ccc(C2=NN(C(=O)CN3CCOCC3)C(c3ccccc3O)C2)cc1
InChIKey: OEPDYKLXDKTVDR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 24520 nM (pChEMBL 4.610000133514404)
Descriptors: MW 395.46, ALogP 2.41, HBA 6, HBD 1, PSA 74.6, QED 0.84
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CN3CCOCC3)C(c3ccccc3O)C2)cc1
InChIKey: IXFJDFVQVRNXCI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 20010 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.46, ALogP 2.71, HBA 5, HBD 1, PSA 65.37, QED 0.89
Compound (SMILES): O=C(CN1CCOCC1)N1N=C(c2ccccc2)CC1c1ccccc1O
InChIKey: MEFWBTCKZFYPPY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 23160 nM (pChEMBL 4.630000114440918)
Descriptors: MW 365.43, ALogP 2.4, HBA 5, HBD 1, PSA 65.37, QED 0.9
Compound (SMILES): O=C(CN1CCOCC1)N1N=C(c2ccc(F)cc2)CC1c1ccccc1O
InChIKey: BVAPBXYTPKAZCX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 16860 nM (pChEMBL 4.769999980926514)
Descriptors: MW 383.42, ALogP 2.54, HBA 5, HBD 1, PSA 65.37, QED 0.88
Compound (SMILES): O=C(CN1CCOCC1)N1N=C(c2ccc(Cl)cc2)CC1c1ccccc1O
InChIKey: VXFNCDGWFBSSJX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 31550 nM (pChEMBL 4.5)
Descriptors: MW 399.88, ALogP 3.06, HBA 5, HBD 1, PSA 65.37, QED 0.86
Compound (SMILES): COc1ccc(C2=NN(C(=O)CN3CCOCC3)C(c3cc(Cl)ccc3O)C2)cc1
InChIKey: UPJHUBKQULYADK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 429.9, ALogP 3.06, HBA 6, HBD 1, PSA 74.6, QED 0.79
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CN3CCOCC3)C(c3cc(Cl)ccc3O)C2)cc1
InChIKey: BOLAHBYKYUNDAM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 27010 nM (pChEMBL 4.570000171661377)
Descriptors: MW 413.91, ALogP 3.36, HBA 5, HBD 1, PSA 65.37, QED 0.83
Compound (SMILES): O=C(CN1CCOCC1)N1N=C(c2ccc(F)cc2)CC1c1cc(Cl)ccc1O
InChIKey: WCLRZFDUWORNRO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 30170 nM (pChEMBL 4.519999980926514)
Descriptors: MW 417.87, ALogP 3.19, HBA 5, HBD 1, PSA 65.37, QED 0.83
Compound (SMILES): O=C(CN1CCOCC1)N1N=C(c2ccc(Cl)cc2)CC1c1cc(Cl)ccc1O
InChIKey: KQFLHIIRYFUQFT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 31240 nM (pChEMBL 4.5)
Descriptors: MW 434.32, ALogP 3.71, HBA 5, HBD 1, PSA 65.37, QED 0.8
Compound (SMILES): Cc1ccc(C2=NN(C(=O)Cn3ccnc3)C(c3ccccc3O)C2)cc1
InChIKey: WCCKXURKUGUEMH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 41320 nM (pChEMBL 4.380000114440918)
Descriptors: MW 360.42, ALogP 3.28, HBA 5, HBD 1, PSA 70.72, QED 0.78
Compound (SMILES): O=C(Cn1ccnc1)N1N=C(c2ccccc2)CC1c1ccccc1O
InChIKey: JWYTYYUDRMSNJR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 59400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 346.39, ALogP 2.97, HBA 5, HBD 1, PSA 70.72, QED 0.79
Compound (SMILES): O=C(Cn1ccnc1)N1N=C(c2ccc(F)cc2)CC1c1ccccc1O
InChIKey: BXLGCBHOKHUXFM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 26280 nM (pChEMBL 4.579999923706055)
Descriptors: MW 364.38, ALogP 3.11, HBA 5, HBD 1, PSA 70.72, QED 0.77
Compound (SMILES): Cc1ccc(C2=NN(C(=O)Cn3ccnc3)C(c3cc(Cl)ccc3O)C2)cc1
InChIKey: CWQFDXWJIMAUHJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 16090 nM (pChEMBL 4.789999961853027)
Descriptors: MW 394.86, ALogP 3.93, HBA 5, HBD 1, PSA 70.72, QED 0.73
Compound (SMILES): O=C(CN1CCNCC1)N1N=C(c2ccc(F)cc2)CC1c1cc(Cl)ccc1O
InChIKey: LIZAKFXQSDQJAK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition constant incubated for 60 mins by Amplex Red reagent and horseradish peroxidase based fluorometric analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 416.88, ALogP 2.77, HBA 5, HBD 2, PSA 68.17, QED 0.8
Compound (SMILES): CC1=NN(C(=O)CN2CCCCC2)C(c2cc(Cl)ccc2O)C1
InChIKey: JVICLEPGJIPPNP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 10470 nM (pChEMBL 4.980000019073486)
Descriptors: MW 335.84, ALogP 3.18, HBA 4, HBD 1, PSA 56.14, QED 0.92
Compound (SMILES): CC1=NN(C(=O)CN2CCOCC2)C(c2cc(Cl)ccc2O)C1
InChIKey: AFFAMUKKAMXZLF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 13080 nM (pChEMBL 4.880000114440918)
Descriptors: MW 337.81, ALogP 2.03, HBA 5, HBD 1, PSA 65.37, QED 0.92
Compound (SMILES): CC1=NN(C(=O)Cn2ccnc2)C(c2cc(Cl)ccc2O)C1
InChIKey: UHDHDYSQLMWEHE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 318.76, ALogP 2.59, HBA 5, HBD 1, PSA 70.72, QED 0.95
Compound (SMILES): CC1=NN(C(=O)CN2CCCCC2)C(c2cc(Br)cc(Br)c2O)C1
InChIKey: LWJNWROJQIIXOJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 459.18, ALogP 4.05, HBA 4, HBD 1, PSA 56.14, QED 0.74
Compound (SMILES): CC1=NN(C(=O)CN2CCC(=O)CC2)C(c2cc(Br)cc(Br)c2O)C1
InChIKey: UNUTVLHZGNPLKF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 473.17, ALogP 3.23, HBA 5, HBD 1, PSA 73.21, QED 0.73
Compound (SMILES): CC1=NN(C(=O)CN2CCNCC2)C(c2cc(Br)cc(Br)c2O)C1
InChIKey: PCRCQFGSXZKZRQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.17, ALogP 2.47, HBA 5, HBD 2, PSA 68.17, QED 0.73
Compound (SMILES): CC1=NN(C(=O)CN2CCN(CCO)CC2)C(c2cc(Br)cc(Br)c2O)C1
InChIKey: KILSSDCLVZLSLK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 12290 nM (pChEMBL 4.909999847412109)
Descriptors: MW 504.22, ALogP 2.18, HBA 6, HBD 2, PSA 79.61, QED 0.64
Compound (SMILES): CC1=NN(C(=O)CN2CCC(O)CC2)C(c2cc(Br)cc(Br)c2O)C1
InChIKey: CEDZPYRSEWOHNO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 12440 nM (pChEMBL 4.909999847412109)
Descriptors: MW 475.18, ALogP 3.02, HBA 5, HBD 2, PSA 76.37, QED 0.71
Compound (SMILES): CC1=NN(C(=O)CN2CCC(CO)CC2)C(c2cc(Br)cc(Br)c2O)C1
InChIKey: YHAWHHABBKUBDK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 25650 nM (pChEMBL 4.590000152587891)
Descriptors: MW 489.21, ALogP 3.27, HBA 5, HBD 2, PSA 76.37, QED 0.68
Compound (SMILES): Cc1cc(=O)oc2cc(/N=C/c3ccc(O)cc3O)ccc12
InChIKey: WEALPBWASYLNRI-GIJQJNRQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorescence assay
Measurement: IC50 = 1882 nM (pChEMBL 5.71999979019165)
Descriptors: MW 295.29, ALogP 3.26, HBA 5, HBD 2, PSA 83.03, QED 0.56
Compound (SMILES): COc1ccc(/C=N/c2ccc3c(C)cc(=O)oc3c2)c(O)c1
InChIKey: VSGKYWBDWVLYGZ-VXLYETTFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorescence assay
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 309.32, ALogP 3.57, HBA 5, HBD 1, PSA 72.03, QED 0.59
Compound (SMILES): Cc1ccc(/C=N/c2ccc3c(C)cc(=O)oc3c2)c(O)c1
InChIKey: IQSSOVNBZCJXBT-VXLYETTFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorescence assay
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 293.32, ALogP 3.87, HBA 4, HBD 1, PSA 62.8, QED 0.58
Compound (SMILES): Cc1cc(=O)oc2cc(/N=C/c3ccc(Br)cc3O)ccc12
InChIKey: FPMYOMFCXPAASN-DJKKODMXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorescence assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 358.19, ALogP 4.32, HBA 4, HBD 1, PSA 62.8, QED 0.55
Compound (SMILES): Cc1c(C)c2ccc(/N=C/c3ccccc3O)cc2oc1=O
InChIKey: OCEGQDAYHXMRMT-VXLYETTFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorescence assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 293.32, ALogP 3.87, HBA 4, HBD 1, PSA 62.8, QED 0.58
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(/N=C/c3ccccc3O)ccc12
InChIKey: ZVXVWJBUYPVEQG-DJKKODMXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorescence assay
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 313.74, ALogP 4.21, HBA 4, HBD 1, PSA 62.8, QED 0.57
Compound (SMILES): O=c1oc2cc(/N=C/c3ccccc3O)ccc2c2c1CCCC2
InChIKey: JHBAUQHROVNFOF-CIAFOILYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorescence assay
Measurement: IC50 = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 319.36, ALogP 4.13, HBA 4, HBD 1, PSA 62.8, QED 0.57
Compound (SMILES): O=c1oc2cc(/N=C/c3ccccc3O)ccc2c2c1CCC2
InChIKey: QTRIOHGFYUMXEM-RGVLZGJSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 305.33, ALogP 3.74, HBA 4, HBD 1, PSA 62.8, QED 0.58
Compound (SMILES): Cc1c(C)c2ccc(/N=C/c3ccc(O)cc3O)cc2oc1=O
InChIKey: NPWWMJDEQZUQBN-DJKKODMXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorescence assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 309.32, ALogP 3.57, HBA 5, HBD 2, PSA 83.03, QED 0.56
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(/N=C/c3ccc(O)cc3O)ccc12
InChIKey: BXDYWOFAIZTMKD-UFWORHAWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorescence assay
Measurement: IC50 = 1283 nM (pChEMBL 5.889999866485596)
Descriptors: MW 329.74, ALogP 3.92, HBA 5, HBD 2, PSA 83.03, QED 0.55
Compound (SMILES): O=c1oc2cc(/N=C/c3ccc(O)cc3O)ccc2c2c1CCCC2
InChIKey: MTOUBLIRCKVZAT-SRZZPIQSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorescence assay
Measurement: IC50 = 3422 nM (pChEMBL 5.46999979019165)
Descriptors: MW 335.36, ALogP 3.83, HBA 5, HBD 2, PSA 83.03, QED 0.55
Compound (SMILES): O=c1oc2cc(/N=C/c3ccc(O)cc3O)ccc2c2c1CCC2
InChIKey: CDVYYTNUPRMDNC-KEBDBYFISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorescence assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 321.33, ALogP 3.44, HBA 5, HBD 2, PSA 83.03, QED 0.56
Compound (SMILES): Cc1cc(=O)[nH]c2cc(/N=C/c3ccccc3O)ccc12
InChIKey: YKERSOIQIGIMCN-VCHYOVAHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorescence assay
Measurement: IC50 = 12320 nM (pChEMBL 4.909999847412109)
Descriptors: MW 278.31, ALogP 3.29, HBA 3, HBD 2, PSA 65.45, QED 0.71
Compound (SMILES): Cc1c(C)c2ccc(/N=C/c3ccccc3O)cc2[nH]c1=O
InChIKey: HGMMTMKXUMAAPI-VXLYETTFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorescence assay
Measurement: IC50 = 1681 nM (pChEMBL 5.769999980926514)
Descriptors: MW 292.34, ALogP 3.6, HBA 3, HBD 2, PSA 65.45, QED 0.71
Compound (SMILES): Cc1cc(=O)oc2cc(NCc3ccccc3O)ccc12
InChIKey: ZASPZVGMLOXOQT-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Reversible binding affinity to human serum albumin
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 281.31, ALogP 3.42, HBA 4, HBD 2, PSA 62.47, QED 0.72
Compound (SMILES): Cc1c(C)c2ccc(NCc3ccccc3O)cc2oc1=O
InChIKey: VNSDMWAFZUOXBD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorescence assay
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 295.34, ALogP 3.73, HBA 4, HBD 2, PSA 62.47, QED 0.72
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(NCc3ccccc3O)ccc12
InChIKey: HBYCVBOUPPRPRS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorescence assay
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 315.76, ALogP 4.07, HBA 4, HBD 2, PSA 62.47, QED 0.72
Compound (SMILES): O=c1oc2cc(NCc3ccccc3O)ccc2c2c1CCCC2
InChIKey: NQCAJYOGNIFWNF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorescence assay
Measurement: IC50 = 1236 nM (pChEMBL 5.909999847412109)
Descriptors: MW 321.38, ALogP 3.99, HBA 4, HBD 2, PSA 62.47, QED 0.72
Compound (SMILES): O=c1oc2cc(NCc3ccccc3O)ccc2c2c1CCC2
InChIKey: AHWJOKMXZXPFMM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorescence assay
Measurement: IC50 = 9334 nM (pChEMBL 5.03000020980835)
Descriptors: MW 307.35, ALogP 3.6, HBA 4, HBD 2, PSA 62.47, QED 0.73
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cccnc1
InChIKey: BKCQAKQXZWKPRF-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 424.46, ALogP 2.31, HBA 8, HBD 1, PSA 94.7, QED 0.51
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1ccccn1
InChIKey: XSEGUYXQKSLRAT-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 424.46, ALogP 2.31, HBA 8, HBD 1, PSA 94.7, QED 0.51
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1ccc(C(F)(F)F)nc1
InChIKey: HHQJIAYZCIQNQF-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 1722 nM (pChEMBL 5.760000228881836)
Descriptors: MW 492.46, ALogP 3.33, HBA 8, HBD 1, PSA 94.7, QED 0.42
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCC1CCCNC1
InChIKey: USQJCHFFOUWQGR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 1.72, HBA 8, HBD 2, PSA 93.84, QED 0.62
Compound (SMILES): Cc1cnc(CNC(=O)c2sc(-n3cnn(Cc4ccc(F)cc4)c3=O)nc2C)cn1
InChIKey: QGCICRMMUPZJRA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 439.48, ALogP 2.01, HBA 9, HBD 1, PSA 107.59, QED 0.49
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cocn1
InChIKey: BUNQINGTAZCYJO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 414.42, ALogP 1.9, HBA 9, HBD 1, PSA 107.84, QED 0.52
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1ncco1
InChIKey: JDXPCOUDPIDYBT-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 414.42, ALogP 1.9, HBA 9, HBD 1, PSA 107.84, QED 0.52
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1nccs1
InChIKey: IQRZOMPLJJMCHC-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.49, ALogP 2.37, HBA 9, HBD 1, PSA 94.7, QED 0.51
Compound (SMILES): Cc1ncc(CNC(=O)c2sc(-n3cnn(Cc4ccc(F)cc4)c3=O)nc2C)s1
InChIKey: WUYMXUBFJNKBRW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 444.52, ALogP 2.68, HBA 9, HBD 1, PSA 94.7, QED 0.49
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cc[nH]n1
InChIKey: YQQDINFODVIWMR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 413.44, ALogP 1.64, HBA 8, HBD 2, PSA 110.49, QED 0.5
Compound (SMILES): Cc1cc(CNC(=O)c2sc(-n3cnn(Cc4ccc(F)cc4)c3=O)nc2C)[nH]n1
InChIKey: UACQNMPQQNWDHW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 427.47, ALogP 1.95, HBA 8, HBD 2, PSA 110.49, QED 0.49
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cnn(C)c1
InChIKey: YXLBZGFGGWKRHW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 427.47, ALogP 1.65, HBA 9, HBD 1, PSA 99.63, QED 0.5
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cn(C)cn1
InChIKey: WUXVFDRDUKEWLP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.47, ALogP 1.65, HBA 9, HBD 1, PSA 99.63, QED 0.5
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(N)=O
InChIKey: ZDLJGSZDJWXELF-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 333.35, ALogP 1.09, HBA 7, HBD 1, PSA 95.8, QED 0.77
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(C(F)(F)F)cc3)c2=O)sc1C(=O)NCc1cccnc1
InChIKey: IQGJUDFNHPTCGC-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 474.47, ALogP 3.19, HBA 8, HBD 1, PSA 94.7, QED 0.46
Compound (SMILES): Cc1nc(-n2cnn(Cc3cc(F)cc(F)c3)c2=O)sc1C(=O)NCc1cccnc1
InChIKey: CHEATIQXHDZDGV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 442.45, ALogP 2.45, HBA 8, HBD 1, PSA 94.7, QED 0.5
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(C(F)(F)F)o3)c2=O)sc1C(=O)NCc1cccnc1
InChIKey: LPAJOYDKNFPBIJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 464.43, ALogP 2.78, HBA 9, HBD 1, PSA 107.84, QED 0.47
Compound (SMILES): Cc1nc(-n2cnn(CCOc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cccnc1
InChIKey: UKGARQJWXPNPOQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 454.49, ALogP 2.34, HBA 9, HBD 1, PSA 103.93, QED 0.44
Compound (SMILES): Cc1nc(-n2cnn(CC3CC3)c2=O)sc1C(=O)NCc1cccnc1
InChIKey: JQKIHZZRPQRCIL-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 370.44, ALogP 1.53, HBA 8, HBD 1, PSA 94.7, QED 0.71
Compound (SMILES): Cc1nc(-n2cnn(CC3CC3(F)F)c2=O)sc1C(=O)NCc1cccnc1
InChIKey: VYFAQGQHDGPTQI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 406.42, ALogP 1.78, HBA 8, HBD 1, PSA 94.7, QED 0.67
Compound (SMILES): Cc1nc(-n2cnn(CCCC(F)(F)F)c2=O)sc1C(=O)NCc1cccnc1
InChIKey: VJVXNAFSDHYZBV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 426.42, ALogP 2.47, HBA 8, HBD 1, PSA 94.7, QED 0.63
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(C(F)(F)F)cc3)c2=O)sc1C(=O)NCc1ccccn1
InChIKey: MBZKEYVPSVQGTM-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 474.47, ALogP 3.19, HBA 8, HBD 1, PSA 94.7, QED 0.46
Compound (SMILES): Cc1nc(-n2cnn(C(C)c3ccc(F)cc3)c2=O)sc1C(=O)NCc1ccccn1
InChIKey: BQZCMVMHOYRQFV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 438.49, ALogP 2.87, HBA 8, HBD 1, PSA 94.7, QED 0.5
Compound (SMILES): O=C(NCc1cccnc1)c1cc(-n2cnn(Cc3ccc(F)cc3)c2=O)n[nH]1
InChIKey: FAIXKYSRYKWWGK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.38, ALogP 1.27, HBA 7, HBD 2, PSA 110.49, QED 0.51
Compound (SMILES): O=C(NCc1ccccn1)c1cc(-n2cnn(Cc3ccc(F)cc3)c2=O)n[nH]1
InChIKey: CROPIEGDJHLTST-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 393.38, ALogP 1.27, HBA 7, HBD 2, PSA 110.49, QED 0.51
Compound (SMILES): O=C(NCc1ccncc1)c1cc(-n2cnn(Cc3ccc(F)cc3)c2=O)n[nH]1
InChIKey: VCZFXPQCLXHARP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 2673 nM (pChEMBL 5.570000171661377)
Descriptors: MW 393.38, ALogP 1.27, HBA 7, HBD 2, PSA 110.49, QED 0.51