lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorometric assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase assessed as conversion of O-dibenzylfluorescein benzyl ester substrate to fluorescein byproduct by fluorometric assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: TP_TRANSPORTER: increase in dihydrofluorescein intracellular accumulation (dihydrofluorescein: 1 uM) in SK-E2 cells (expressing BSEP)
Measurement: IC50 = 65400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 5 uM) in Caco-2 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of LDS-751 efflux in NIH-3T3-G185 cells
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: TP_TRANSPORTER: inhibition of Calcein-AM efflux in Mdr1a-expressing LLC-PK1 cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Calcein-AM efflux in MDR1-expressing LLC-PK1 cells
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Daunorubicin efflux in NIH-3T3-G185 cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Rhodamine 123 efflux in NIH-3T3-G185 cells
Measurement: IC50 = 53400 nM (pChEMBL 4.269999980926514)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: TP_TRANSPORTER: inhibition of Calcein-AM efflux in Mdr1b-expressing LLC-PK1 cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1a-expressing LLC-PK1 cells
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in MDR1-expressing LLC-PK1 cells
Measurement: Ki = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: increase in Vinblastine intracellular accumulation in MDR1-expressing LLC-PK1 cells
Measurement: Ki = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1b-expressing LLC-PK1 cells
Measurement: Ki = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of Wistar rat testicular C17,20-lyase using [3H]17-hydroxyprogesterone as substrate preincubated for 20 mins
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as effect on conversion of beetle D-luciferin derivative into D-luciferin by firefly luciferase based luminescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)Nc1ccccc1C(F)(F)F
InChIKey: PHAGATSOEHSZNZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.7, ALogP 4.7, HBA 2, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)Oc1ccc(C(=O)N(Cc2cccc[n+]2C)C(C)=O)cc1C(C)(C)C.[I-]
InChIKey: LTXUCUZTHXKNPJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 636.94, ALogP 9.35, HBA 4, HBD 1, PSA 79.59, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2[O-])C(C)=O)cc1C(C)(C)C
InChIKey: NRZVSHIWPNIVQN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.77, ALogP 7.89, HBA 4, HBD 0, PSA 73.55, QED 0.12
Compound (SMILES): Cc1cccc(C(=O)O)c1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: QLBNFCUZJVANCX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.29, ALogP 4.36, HBA 2, HBD 3, PSA 78.43, QED 0.78
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1C(=O)O
InChIKey: CTNQAPPDQTYTHM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 324.26, ALogP 4.05, HBA 2, HBD 3, PSA 78.43, QED 0.8
Compound (SMILES): COc1cc2c(cc1O)CC(C)C2=O
InChIKey: HIQOGHGGZYIFQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1.3-380 nM.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 192.21, ALogP 1.78, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)O)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: YQBNJPBGLONCRL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 338.29, ALogP 4.36, HBA 2, HBD 3, PSA 78.43, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Br)cc(Br)c2)cc1N1CCNCC1
InChIKey: UVOSGSZEWAWRAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 505.23, ALogP 3.43, HBA 5, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(C)(=O)=O
InChIKey: MBLDQRABHNWQEI-XZOQPEGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV-1 protease was determined using spectrofluorimetric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 462.61, ALogP 3.19, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): O=C(NO)c1ccc(I)cc1
InChIKey: HXIKIQLHKIBCOH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 263.03, ALogP 1.41, HBA 2, HBD 2, PSA 49.33, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1I)Nc1cc(Cl)ccc1C(=O)O
InChIKey: DRPORMUHNHGFLD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.6, ALogP 4.29, HBA 2, HBD 3, PSA 78.43, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCOc1ccccc1CN(Cc1cccc[n+]1C)C(C)=O.[I-]
InChIKey: FSVOTEQDIHWZOI-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 467.72, ALogP 7.14, HBA 2, HBD 0, PSA 33.42, QED 0.17
Compound (SMILES): Cc1ccc(F)cc1
InChIKey: WRWPPGUCZBJXKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1-4900 nM.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 110.13, ALogP 2.13, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): C[C@H](NCc1ccc(OCc2ccccc2)cc1)C(N)=O
InChIKey: IEHDKRBHKAGVKZ-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAOB by radioenzymatic assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 284.36, ALogP 2.23, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1O)Nc1cc(Cl)ccc1C(=O)O
InChIKey: IVTCCQWGKNDDCB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 306.7, ALogP 3.39, HBA 3, HBD 4, PSA 98.66, QED 0.65
Compound (SMILES): COc1ccc([P@@](=O)(OCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: DZWVTHAIOWIVNT-BJLXPSRBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against recombinant human Matrix metalloprotease-1
Measurement: Ki = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 444.35, ALogP 3.02, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): CCOCCOc1ccc([P@@](=O)(OCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: OATYFBJQDLKLNJ-SMWWQBHQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against recombinant human Matrix metalloprotease-1
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 516.45, ALogP 3.82, HBA 6, HBD 2, PSA 97.33, QED 0.2
Compound (SMILES): c1ccc2c(c1)ccn2Nc1ccncc1
InChIKey: YFXZWVUZIPQSKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 209.25, ALogP 2.91, HBA 3, HBD 1, PSA 29.85, QED 0.7
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1Cl
InChIKey: IARSTPOJFNVRTE-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV-1 protease was determined using spectrofluorimetric assay.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 559.13, ALogP 5.28, HBA 5, HBD 2, PSA 95.94, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(CN(Cc2cccc[n+]2C)C(C)=O)c1.[I-]
InChIKey: KZRLWMLJECAMGJ-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 467.72, ALogP 7.14, HBA 2, HBD 0, PSA 33.42, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc3sc4c(c3c(=O)n2N)CCCC4)CC1
InChIKey: DZOIGSPMCOMTEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 485.68, ALogP 3.36, HBA 9, HBD 1, PSA 76.62, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)NO)cc1
InChIKey: SFSSMGSFESHVQM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC1 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase as substrate by fluorescent microplate reader assay
Measurement: IC50 = 5642 nM (pChEMBL 5.25)
Descriptors: MW 151.16, ALogP 1.11, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): O=C(NO)c1ccc(-c2ccccc2)cc1
InChIKey: JWLKPHOMARIZAB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 213.24, ALogP 2.47, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): CCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2C)C(C)=O)cc1OCCCCCCC.[I-]
InChIKey: WGZBQLUAASBNPI-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 497.7, ALogP 6.4, HBA 4, HBD 0, PSA 59.72, QED 0.19
Compound (SMILES): CCOc1cc2c(cc1OCC)C(=O)C(C)C2
InChIKey: ANVLUJVUZOJZJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1.3-380 nM.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 234.29, ALogP 2.86, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CC(C)CCN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: WIDCNHYWIDRDSO-NSOVKSMOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV-1 protease was determined using spectrofluorimetric assay.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 524.68, ALogP 4.62, HBA 5, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): O=C(Nc1ccccn1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: LYJNLSVTXUEARX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 291.69, ALogP 3.08, HBA 3, HBD 3, PSA 91.32, QED 0.81
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)NC1CCCCC1
InChIKey: DFPDSSLQVSIDAP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.75, ALogP 3.49, HBA 2, HBD 3, PSA 78.43, QED 0.8
Compound (SMILES): O=C(Nc1ccc(O)cc1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: QLLLLTXSZLAPFG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 306.7, ALogP 3.39, HBA 3, HBD 4, PSA 98.66, QED 0.65
Compound (SMILES): Cc1cccc2c1CC(C)C2=O
InChIKey: ZDCQKZOFWPDZHL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1.3-380 nM.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 160.22, ALogP 2.37, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2C)CC1
InChIKey: ILDZMVWPLWDXRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.65, ALogP 3.92, HBA 8, HBD 0, PSA 50.6, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2C)C(C)=O)cc1OC.[I-]
InChIKey: HBRDSTOKHFRMHL-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 511.73, ALogP 6.79, HBA 4, HBD 0, PSA 59.72, QED 0.16
Compound (SMILES): COc1ccc([P@](=O)(OCCF)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: KFUADVZPCULIED-WRHNGFHOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of heparin-binding epidermal growth factor (HB-EGF) shedding
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 408.37, ALogP 2.43, HBA 5, HBD 2, PSA 88.1, QED 0.42
Compound (SMILES): COc1ccc([P@@](=O)(OCCF)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: KFUADVZPCULIED-KWMCUTETSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against recombinant human Matrix metalloprotease-1
Measurement: Ki = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 408.37, ALogP 2.43, HBA 5, HBD 2, PSA 88.1, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1Br)Nc1cc(Cl)ccc1C(=O)O
InChIKey: SWXCGNGGTRXUTL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 369.6, ALogP 4.44, HBA 2, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): COc1cc2c(cc1O)C(=O)C(C)C2
InChIKey: WHEBWOWRTSFQQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1.3-380 nM.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 192.21, ALogP 1.78, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C)C2
InChIKey: DRWBHZSJKUMHGN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1.3-380 nM.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 206.24, ALogP 2.08, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): Oc1nc(SCCCN2CCN(c3ccccc3Cl)CC2)nc2sc3c(c12)CCCC3
InChIKey: ZZEBFAYVGZLMBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 475.08, ALogP 5.23, HBA 7, HBD 1, PSA 52.49, QED 0.3
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1ccc2ccccc2n1)c1ccc2ccccc2n1
InChIKey: SURWJUSOPZODJW-GJAPSMEESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibitory activity against recombinant HIV-1 protease using 125 I-SPA (scintillation proximity assay)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 859.08, ALogP 7.66, HBA 7, HBD 5, PSA 162.41, QED 0.07
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: IGVRXEWRIRSEMV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.73, ALogP 3.69, HBA 3, HBD 3, PSA 87.66, QED 0.8
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4ccccc4)CC3)n(N)c(=O)c2c1C
InChIKey: UYFBHRYVNUJWBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 429.62, ALogP 3.09, HBA 8, HBD 1, PSA 67.39, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2CC)C(C)=O)cc1OC.[I-]
InChIKey: NTBZUTFZNXYJIQ-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 525.75, ALogP 7.27, HBA 4, HBD 0, PSA 59.72, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(CN(Cc2ccc[n+](C)c2)C(C)=O)cc1.[I-]
InChIKey: ZASMBBGRYAYMKL-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.72, ALogP 7.14, HBA 2, HBD 0, PSA 33.42, QED 0.17
Compound (SMILES): NC(=O)CNCc1ccc(OCc2ccccc2)cc1
InChIKey: QPCKNQVICWJWJF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain mitochondria MAOA by radioenzymatic assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 270.33, ALogP 1.84, HBA 3, HBD 2, PSA 64.35, QED 0.81
Compound (SMILES): N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2c-4ccc3c2ccc2ccccc23)C1
InChIKey: ODUKWYWEUZJFKM-HNNXBMFYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq DNA polymerase
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 481.48, ALogP 4.78, HBA 6, HBD 2, PSA 97.79, QED 0.35
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4cccc5ccccc45)CC3)nc(O)c2c1C
InChIKey: PPNYEQDFKJTXGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 464.66, ALogP 5.47, HBA 7, HBD 1, PSA 52.49, QED 0.23
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2Cl)CCC1
InChIKey: FCNNFAPPEYDBMQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 425.79, ALogP 5.41, HBA 3, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2ccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: UPGOYGICVAIMSE-CLOONOSVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-3 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 516.06, ALogP 3.82, HBA 6, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)Nc2cccc(C(=O)O)c2)C(=O)O)cc1
InChIKey: YXJBUSWCYDFRGO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase (DHFR) from human cells (WI-L2/M4).
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 573.57, ALogP 1.52, HBA 11, HBD 6, PSA 239.64, QED 0.15
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)Nc4cccc(C(=O)O)c4)C(=O)O)cc3)cnc2n1
InChIKey: VFZCSZMXEDWCGV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase (DHFR) from human cells (WI-L2/M4).
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 559.54, ALogP 1.5, HBA 11, HBD 7, PSA 248.43, QED 0.14
Compound (SMILES): C[C@H](CNc1ccc(CC(=O)NS(=O)(=O)c2ccccc2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: XONYCBGQLPOOHV-KOSHJBKYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-3 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 502.04, ALogP 3.51, HBA 6, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): C[C@H](CNc1ccc(CC(=O)NS(C)(=O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: BYSACIMZJPDRSE-KUHUBIRLSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-3 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 439.97, ALogP 2.08, HBA 6, HBD 4, PSA 107.53, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3cc(I)ccc32)cc1N1CCNCC1
InChIKey: ASMBQCAYRRHYLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 499.37, ALogP 2.46, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3ccc(I)cc32)cc1N1CCNCC1
InChIKey: JZKXKHVOIUMWCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 499.37, ALogP 2.46, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): COc1ccc2c(ccn2Nc2ccncc2)c1
InChIKey: OLLIUPXULGNHBZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.28, ALogP 2.92, HBA 4, HBD 1, PSA 39.08, QED 0.76
Compound (SMILES): NCCCCCCCCCc1c[nH]cn1
InChIKey: GVDNUYAKHMLSKZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory activity against human Histamine H1 receptor
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 209.34, ALogP 2.64, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: TUTFQHHNIWPGQV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 358.7, ALogP 4.7, HBA 2, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNC3=NCCCN3)c2)C(=O)O)c(C)c1
InChIKey: ZVHWZTVDVSZEDO-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of adhesion of integrin beta-3-transfected HEK293 cells to fibrinogen
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 569.69, ALogP 1.45, HBA 9, HBD 5, PSA 166.81, QED 0.22
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNC3=NCCN3)c2)C(=O)O)c(C)c1
InChIKey: JSQQOUSTKYAWEQ-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of adhesion of integrin beta-3-transfected HEK293 cells to fibrinogen
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 555.66, ALogP 1.06, HBA 9, HBD 5, PSA 166.81, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3cc(C)c(C(F)(F)F)cc32)cc1N1CCNCC1
InChIKey: XLCOBLJQIQRIOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.5, ALogP 3.18, HBA 5, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): Cc1cc(-c2cccc(OC(F)(F)F)c2)ccc1NC(=O)C1=C(C(=O)O)CCC1
InChIKey: ZPTLSMWIGSBANJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 405.37, ALogP 5.06, HBA 3, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2ccc(-c3cccc(OC(F)(F)F)c3)c(Cl)c2)CCC1
InChIKey: ZJLHIVLNHLYNQI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.79, ALogP 5.41, HBA 3, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2ccc(-c3cccc(O)c3)cc2F)CCC1
InChIKey: WGGWTOADABYFOK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 341.34, ALogP 3.7, HBA 3, HBD 3, PSA 86.63, QED 0.79
Compound (SMILES): C=CC(=O)c1ccc2ccccc2c1
InChIKey: FOTCGZPFSUWZBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 182.22, ALogP 3.21, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): CCCCOc1ccc2cc(C(=O)NO)ccc2c1
InChIKey: AXPGGLDXURIXNT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 259.3, ALogP 3.14, HBA 3, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): COc1ccc2cc(C(=O)NO)ccc2c1
InChIKey: WKCRWSQDVUAPIR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 217.22, ALogP 1.97, HBA 3, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(F)cc(F)c2Cl)cc1N1CCNCC1
InChIKey: SJICLUCNSULYNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 417.87, ALogP 2.84, HBA 5, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): COc1cc(-c2ccccc2Cl)ccc1NC(=O)C1=C(C(=O)O)CCC1
InChIKey: NKYBUARCYZRXHG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 371.82, ALogP 4.52, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): NCCCCCCCCCCCc1c[nH]cn1
InChIKey: AKTMNFPHGGUJFY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory activity against human Histamine H1 receptor
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 237.39, ALogP 3.42, HBA 2, HBD 2, PSA 54.7, QED 0.58
Compound (SMILES): N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2c-4ccc3c2ccc2ccccc23)C1
InChIKey: ODUKWYWEUZJFKM-OAHLLOKOSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq DNA polymerase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 481.48, ALogP 4.78, HBA 6, HBD 2, PSA 97.79, QED 0.35