lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Inhibition of MST3 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type GST-tagged EGFR (unknown origin) assessed as apparent inhibition constant in presence of ATP by TR-FRET assay
Measurement: Ki = 6.88 nM (pChEMBL 8.15999984741211)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M double mutant (unknown origin) assessed as apparent inhibition constant in presence of ATP by TR-FRET assay
Measurement: Ki = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Protein delta homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P80370
Assay: Binding affinity to DLK (unknown origin) assessed as dissociation constant
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition Assay: HER2: The compounds' inhibition of target modulation were determined as follows: BT474 cells were sorted in 96 well plates (20000 cells/well) with the DMEM medium containing 10% FBS overnight and then treated with tested compounds at a series of concentrations (3 μM, 0.3 μM, 0.1 μM, 0.03 μM, 0.01 μM, 0.003 μM, 0.001 μM, 0.0001 μM. The plates were incubated for 4 h at 37° C. with 5% CO2 and then the HER2 (Y1248) phosphorylation level of cells in each well were measured with MSD Kit (Phospho-ErbB2 (Tyr1248) Assay Whole Cell Lysate Kit: Cat # K151CLD-3). The assay is a electrochemiluminescent method (MESO SCALE DISCOVERY) for determining both phosphorylated and total HER2 of cells with an MSD SECTOR® Imager and then the ratio of p-HER2/total HER2 can be generated by the machine. The percentage of inhibition was got from formula: % inhibition=100×[1−(ratio of sample well−ratio of Min ctrl well)/(ratio of Max−Ratio of Min ctrl well)]. The IC50 values were further calculated as the compounds concentration required for 50% inhibition in best-fit curves using Prism GraphPad 7.0 or Microsoft Xlfit softwar
Measurement: IC50 = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition Assay: EGFR: The compounds' inhibition of target modulation were determined as follows: NCI-H838 cells were sorted in 96 well plates (20000 cells/well) with the DMEM medium containing 1% FBS overnight and then treated with tested compounds at a series of concentrations (3 μM, 0.3 μM, 0.1 μM, 0.03 μM, 0.01 μM, 0.003 μM, 0.001 μM, 0.0001 μM). The plates were incubated for 4 h at 37° C. with 5% CO2 followed by the stimulation of recombinant hEGF (100 ng/ml for 10 Min, RD, Cat #236-EG) and then the EGFR (Y1068) phosphorylation level of cells in each well were measured with MSD Kit (MULTI-SPOT®96 4-Spot HB Prototype EGFR Triplex ANALYTES: pEGFR(Tyr1068), pEGFR(Tyr1173), Total EGFR (Cat # N45ZB-1). The assay is a electrochemiluminescent method (MESO SCALE DISCOVERY) for determining both phosphorylated and total EGFR of cells with an MSD SECTOR® Imager and then the ratio of p-EGFR/total EGFR can be generated by the machine. The percentage of inhibition was used the formula: % inhibition=100×[1−(ratio of sample well−ratio of Min ctrl well)/ (ratio of MaxRatio of Min ctrl well)]. The IC50 values were further calculated as the compounds concentration required for 50% inhibition in best-fit curves using Prism GraphPad 7.0 or Microsoft Xlfit software.
Measurement: IC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Irreversible inhibition of EGFR L858R/T790M/C797S mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of C-terminal 6xHis-tagged human recombinant NEK2 extracted from Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using Ac-IRRLSTRRR-CONH2 as substrate
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human Her2 in SKBR3 cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human Her2 in BT474 cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human Her2 in A431 cells
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human Her2 in SW620 cells
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(c1ccc(OCc3ccccc3)cc1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: QJCMOVRIHPFGSP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 536.58, ALogP 6.8, HBA 6, HBD 1, PSA 83.45, QED 0.27
Compound (SMILES): COc1ccc(CCOC2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: NNLLZPXZTADUAZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 504.54, ALogP 5.4, HBA 7, HBD 1, PSA 92.68, QED 0.41
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C[C@H]1CCc2ccccc2C1
InChIKey: GNTGRUJNKMQHEX-VDGAXYAQSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 368.48, ALogP 2.36, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)CC1Cc2ccccc2C1
InChIKey: PXBNLQKLEFHKCH-ROUUACIJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 372.49, ALogP 1.88, HBA 4, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): CC(C)c1ccc(C(=O)c2cccs2)c(SCCCCCCCCN(C)C)n1
InChIKey: HAGHKJDWBDSFKC-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 418.67, ALogP 6.49, HBA 5, HBD 0, PSA 33.2, QED 0.21
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)C[C@@H]1CCc2ccccc2C1)N1CCCC1
InChIKey: IEPYCHWOKPVQIY-APWZRJJASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 340.47, ALogP 2.8, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CCCCn1c(=O)cc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
InChIKey: SKTMVQCLHYBGHR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Tested for binding affinity against angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 444.54, ALogP 3.66, HBA 7, HBD 1, PSA 98.46, QED 0.42
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)C[C@H]1CCc2ccccc2C1)N1CCCC1
InChIKey: IEPYCHWOKPVQIY-LPHOPBHVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 340.47, ALogP 2.8, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC1Cc2ccccc2C1
InChIKey: VAGWIGXOAMJJED-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 354.45, ALogP 1.97, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): Cc1cccc(Cn2cnc(-c3ccsc3)c2)c1
InChIKey: DERBZWWOAFEQFV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 254.36, ALogP 3.97, HBA 3, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2nc3ccccc3[nH]2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)cc1
InChIKey: KBEORHYUNGNGSC-FSYSLULESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 820, ALogP 4.92, HBA 9, HBD 7, PSA 195.8, QED 0.06
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)NC2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CSc2nncn2C)C(C)(C)C)cc1
InChIKey: PRURRKCXCCQUQP-WIGNXOGQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 743.93, ALogP 2.47, HBA 11, HBD 6, PSA 179.73, QED 0.09
Compound (SMILES): O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2ccccc2)c1
InChIKey: FECZECXLNLXJBP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro Thromboxane A2 (TXA2) receptor antagonism was tested by its ability to inhibit the contraction of rat aorta induced by the stable thromboxane agonist U-46,619
Measurement: Kd = 0.01585 nM (pChEMBL 10.800000190734863)
Descriptors: MW 457.98, ALogP 4.47, HBA 3, HBD 2, PSA 83.47, QED 0.47
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)NC2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIKey: VSKGJQQOHQMSIK-UNPAJPNCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 575.71, ALogP 3.42, HBA 7, HBD 5, PSA 129.15, QED 0.24
Compound (SMILES): CNC(=O)CN1CCC(C(C)(C)O)=C(c2c(O)cc(C(C)CCCc3ccc(F)cc3)cc2O)C1
InChIKey: BRBLCPVLTMTIQM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 484.61, ALogP 4.34, HBA 5, HBD 4, PSA 93.03, QED 0.42
Compound (SMILES): CC1CSC2=C1c1c(O)cc(C(C)CCCc3ccc(F)cc3)cc1OC2(C)C
InChIKey: CDHDXFFFAFVYKB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 43750 nM (pChEMBL 4.360000133514404)
Descriptors: MW 412.57, ALogP 6.92, HBA 3, HBD 1, PSA 29.46, QED 0.58
Compound (SMILES): CCCCCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: AREOVFJGKBDFOX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 468.55, ALogP 6.12, HBA 6, HBD 1, PSA 83.45, QED 0.4
Compound (SMILES): CCCCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: LXXBIHJQBOYKLU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 454.52, ALogP 5.73, HBA 6, HBD 1, PSA 83.45, QED 0.46
Compound (SMILES): COc1ccccc1C1CC(c2ccc(O)cc2)=NN1C(C)=O
InChIKey: VYYPQTOHWMMVHV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity was evaluated against human monoamino oxidase A
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 310.35, ALogP 3.1, HBA 4, HBD 1, PSA 62.13, QED 0.95
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)c4ccccc4)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: IAPQVOLLBFCQRK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of specific [125I]leuprorelin binding to the cloned human LHRH receptor expressed in chinese hamster ovary cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 661.71, ALogP 6.55, HBA 8, HBD 1, PSA 97.94, QED 0.16
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)NC(C(=O)NCc2nc3ccccc3[nH]2)c2ccccc2)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIKey: LLVJVNVNDLXYES-CZXPWCAQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 706.84, ALogP 4.7, HBA 8, HBD 6, PSA 166.7, QED 0.09
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(OCCO)cc1)C(=O)NCc1ccccc1
InChIKey: BUHUTJVMYVJZPG-ZGIBFIJWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 563.7, ALogP 3.33, HBA 7, HBD 5, PSA 129.15, QED 0.2
Compound (SMILES): O=C(O)CCc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: AGRAPFFXIAIYEB-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro Thromboxane A2 (TXA2) receptor antagonism was tested by its ability to inhibit the contraction of rat aorta induced by the stable thromboxane agonist U-46,619
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 367.85, ALogP 2.88, HBA 3, HBD 2, PSA 83.47, QED 0.75
Compound (SMILES): c1ccc(-c2ccc(Cn3cnc(-c4ccsc4)c3)cc2)cc1
InChIKey: LVMVRNXVOMGHBC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.
Measurement: IC50 = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 316.43, ALogP 5.33, HBA 3, HBD 0, PSA 17.82, QED 0.5
Compound (SMILES): Cc1ccccc1Cn1cnc(-c2ccsc2)c1
InChIKey: RHKOAHSVPBWGJV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 254.36, ALogP 3.97, HBA 3, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC(=O)OC1CCCC1)C(=O)OCc1ccc(Cl)cc1
InChIKey: ZVKHDNBOVQSMTO-KRWDZBQOSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition against N-type calcium influx in IMR-32 cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 425.91, ALogP 4.15, HBA 6, HBD 1, PSA 90.93, QED 0.52
Compound (SMILES): CCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OCCCC)cc21
InChIKey: NHGFEGXMZQXXIS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.49, ALogP 5.34, HBA 6, HBD 1, PSA 83.45, QED 0.5
Compound (SMILES): CC(CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CCCC(=O)O)CC1
InChIKey: VZFDOUOHIPJPMT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 481.61, ALogP 6.15, HBA 4, HBD 2, PSA 70, QED 0.45
Compound (SMILES): COc1cc(C(C)CCCc2ccc(F)cc2)cc2c1C1=C(CCN(CCCCCC(=O)O)C1)C(C)(C)O2
InChIKey: LCGCRFOPZGGJNQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 523.69, ALogP 7.24, HBA 4, HBD 1, PSA 59, QED 0.3
Compound (SMILES): COc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccccc32)cc1
InChIKey: CFNXHTFSBOPIFW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 402.4, ALogP 4.44, HBA 5, HBD 1, PSA 74.22, QED 0.7
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: DBLOTXLMFNXDEW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards peroxisome proliferator activated receptor alpha
Measurement: IC50 = 1736 nM (pChEMBL 5.760000228881836)
Descriptors: MW 381.43, ALogP 4.51, HBA 5, HBD 1, PSA 81.79, QED 0.62
Compound (SMILES): COc1ccc(COC(=O)[C@H](COC(=O)C2CCCCC2)NC(=O)OC(C)(C)C)cc1
InChIKey: GNOMNPHKJGZYLN-IBGZPJMESA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition against N-type calcium influx in IMR-32 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 435.52, ALogP 3.76, HBA 7, HBD 1, PSA 100.16, QED 0.49
Compound (SMILES): Cc1oc(-c2ccc(Br)cc2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: YJHYSUSIHLLMIF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human peroxidase proliferator activated receptor gamma (hPPARgamma)
Measurement: IC50 = 4556 nM (pChEMBL 5.340000152587891)
Descriptors: MW 460.32, ALogP 5.28, HBA 5, HBD 1, PSA 81.79, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: ASROOJRFUZQUBC-MUHZOXKTSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Ability to induce shape change (polarization) in human polymorphonuclear leukocytes (PMN)
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1184.39
Compound (SMILES): O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2cccnc2)c1
InChIKey: RRVPUOTYGRKZTK-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against human platelet microsome Thromboxane synthase
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 458.97, ALogP 3.86, HBA 4, HBD 2, PSA 96.36, QED 0.48
Compound (SMILES): O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CS[C@@H]1c1cccnc1
InChIKey: SHRNOBNPOTZEAM-SJKZHLFISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 473.64, ALogP 6.94, HBA 4, HBD 1, PSA 59.42, QED 0.31
Compound (SMILES): CN(C)CCc1ccc2nc3c4ccccc4n(CCN(C)C)c3cc2c1
InChIKey: GKUZEDXGDACXNS-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human ovarian cancer cell (A2780 cells) Telomerase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.51, ALogP 4.01, HBA 4, HBD 0, PSA 24.3, QED 0.52
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)OC1C(=O)c3ccccc3C(=O)C21
InChIKey: HRGYVYLNOUCSJW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human ovarian cancer cell (A2780 cells) Telomerase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 365.43, ALogP 3.33, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): COc1ccc(CNC(=O)[C@H](COCC2CCCCC2)NC(=O)OC(C)(C)C)cc1
InChIKey: IYHVSEBOHMOGHP-FQEVSTJZSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition against N-type calcium influx in IMR-32 cells
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 420.55, ALogP 3.8, HBA 5, HBD 2, PSA 85.89, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CSCC2CCCCC2)NC(=O)OC(C)(C)C)cc1
InChIKey: GGTWJXMDTHBWEV-FQEVSTJZSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition against N-type calcium influx in IMR-32 cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 436.62, ALogP 4.52, HBA 5, HBD 2, PSA 76.66, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CSCC2CCCC2)NC(=O)OC(C)(C)C)cc1
InChIKey: COSSHHDOXWFCJT-IBGZPJMESA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition against N-type calcium influx in IMR-32 cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 422.59, ALogP 4.13, HBA 5, HBD 2, PSA 76.66, QED 0.63
Compound (SMILES): CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(OCCO)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: LNAQPEWQEFYFFM-XMBNWINWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 752.91, ALogP 3.72, HBA 9, HBD 7, PSA 178.48, QED 0.08
Compound (SMILES): CCOc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)cc1
InChIKey: MMLXJDVPKNROEJ-XMBNWINWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 736.91, ALogP 4.75, HBA 8, HBD 6, PSA 158.25, QED 0.1
Compound (SMILES): O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(C(O)c2ccc(F)cc2)c1
InChIKey: GDUHKNXVKCKPIA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro Thromboxane A2 (TXA2) receptor antagonism was tested by its ability to inhibit the contraction of rat aorta induced by the stable thromboxane agonist U-46,619
Measurement: Kd = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 491.97, ALogP 4.1, HBA 4, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): N#Cc1ccc(C(=O)c2cc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc(CCC(=O)O)c2)cc1
InChIKey: YSEXSOCROGSVFD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro Thromboxane A2 (TXA2) receptor antagonism was tested by its ability to inhibit the contraction of rat aorta induced by the stable thromboxane agonist U-46,619
Measurement: Kd = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 496.97, ALogP 3.98, HBA 5, HBD 2, PSA 124.33, QED 0.41
Compound (SMILES): O=C(O)CC/C=C\CC[C@@H]1[C@@H](c2cccnc2)SC[C@H]1OCc1ccc(-c2ccccc2)cc1
InChIKey: SHRNOBNPOTZEAM-RMZINKPKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 473.64, ALogP 6.94, HBA 4, HBD 1, PSA 59.42, QED 0.31
Compound (SMILES): C[C@@H](/N=C(\S)Nc1ccc(Cl)cn1)c1ccccc1
InChIKey: LLSDBNJTMJQXIR-SNVBAGLBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 291.81, ALogP 4.19, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: GLRQKOKFWIXNOJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of specific [125I]leuprorelin binding to the cloned human LHRH receptor expressed in chinese hamster ovary cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 627.69, ALogP 5.89, HBA 8, HBD 1, PSA 97.94, QED 0.18
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(OCC(=O)O)cc1
InChIKey: NCGSRUIHTLREIE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human peroxidase proliferator activated receptor gamma (hPPARgamma)
Measurement: IC50 = 10591 nM (pChEMBL 4.96999979019165)
Descriptors: MW 353.37, ALogP 3.73, HBA 5, HBD 1, PSA 81.79, QED 0.66
Compound (SMILES): COc1ccccc1COC(=O)[C@H](CC(=O)OC1CCCC1)NC(=O)OC(C)(C)C
InChIKey: FNSXTWGGMJMYMT-KRWDZBQOSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition against N-type calcium influx in IMR-32 cells
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 421.49, ALogP 3.51, HBA 7, HBD 1, PSA 100.16, QED 0.51
Compound (SMILES): CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(CNC(=O)Nc2ccccc2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: CSFPNQJJEPLDBF-JRXVVQCLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 841.02, ALogP 5.67, HBA 8, HBD 8, PSA 190.15, QED 0.06
Compound (SMILES): CC(=O)c1ccc(C(=O)Nc2ccc(CCN3CC4COc5ccc(C#N)cc5C4C3)cc2)cc1
InChIKey: NUDYAYZOUXPCOQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 465.55, ALogP 4.66, HBA 5, HBD 1, PSA 82.43, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: RYBLZEYRJKWPMC-OYUWMTPXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 503.64, ALogP 3.96, HBA 5, HBD 4, PSA 99.69, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2cc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc(CCC(=O)O)c2)cc1
InChIKey: APRAJNSBABMOIP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro Thromboxane A2 (TXA2) receptor antagonism was tested by its ability to inhibit the contraction of rat aorta induced by the stable thromboxane agonist U-46,619
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 550.05, ALogP 3.51, HBA 6, HBD 2, PSA 134.68, QED 0.35
Compound (SMILES): C[C@@H](/N=C(\S)Nc1ccc(Cl)cn1)C1CCCCC1
InChIKey: OLDOVNHRYKANBI-SNVBAGLBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity against HIV reverse transcriptase (Estimated Ki)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 297.86, ALogP 4.4, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): C[C@H](/N=C(\S)Nc1ccc(Br)cn1)C1CCCCC1
InChIKey: WMMABLBMGCIGSP-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity against HIV reverse transcriptase (Estimated Ki)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 342.31, ALogP 4.51, HBA 2, HBD 2, PSA 37.28, QED 0.48
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2)CC1c1ccccc1Cl
InChIKey: KDUPADFOIVGVKY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase A
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 314.77, ALogP 3.74, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): CONC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OC(C)C)c(=O)n3c2CN(C)Cc2ccccc2)cc1
InChIKey: CPOKDRFUMFBXKB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of specific [125I]leuprorelin binding to the cloned human LHRH receptor expressed in chinese hamster ovary cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 644.68, ALogP 5.37, HBA 9, HBD 2, PSA 119.2, QED 0.15
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)C(=O)O)cc1
InChIKey: ZBKLXHAHCJHQOK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at human peroxidase proliferator activated receptor gamma (hPPARgamma)
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 367.4, ALogP 4.12, HBA 5, HBD 1, PSA 81.79, QED 0.64
Compound (SMILES): O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2ccncc2)c1
InChIKey: IZHQWOYBPUZTDX-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane A2 synthase from human platelet microsomes.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 458.97, ALogP 3.86, HBA 4, HBD 2, PSA 96.36, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C
InChIKey: CQTBDEGWLSDJEP-JMAXQNTPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1651.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C(C)C)C(O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QLXGCRQIMMFYJL-NFTVCYATSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant beta-secretase
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 763.89, ALogP -1.09, HBA 10, HBD 10, PSA 309.44, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PBMVKEBRLNKLLP-PZRHPGHSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant beta-secretase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 878.98, ALogP -2.13, HBA 12, HBD 12, PSA 375.84, QED 0.04
Compound (SMILES): Cc1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist potency against cloned human metabotropic glutamate receptor 1
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): C(#Cc1nccs1)c1ccccc1
InChIKey: UQGBBQTUUWZZFY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Tested in vitro against human recombinant Metabotropic glutamate receptor 5 stably expressed in LtK cells by [Ca2+] flux assay using glutamate as antagonist
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 185.25, ALogP 2.54, HBA 2, HBD 0, PSA 12.89, QED 0.57
Compound (SMILES): Cc1csc(C#Cc2ccccc2)n1
InChIKey: DEGFQKLFNAFRBC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Tested in vitro against human recombinant Metabotropic glutamate receptor 5 stably expressed in LtK cells by [Ca2+] flux assay using glutamate as antagonist
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 199.28, ALogP 2.85, HBA 2, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): Cc1nc(C#Cc2ccccn2)cs1
InChIKey: BQDSXKBRSCMFRW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Tested in vitro against human recombinant Metabotropic glutamate receptor 5 stably expressed in LtK cells by [Ca2+] flux assay using glutamate as antagonist
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 200.27, ALogP 2.25, HBA 3, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(C(F)(F)F)cc12
InChIKey: SAQVCRNDXJLQGZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 499.21, ALogP 3.07, HBA 4, HBD 1, PSA 83.55, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCN2CC3COc4ccc(C#N)cc4C3C2)cc1
InChIKey: QENYNNSJVREWOL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 397.5, ALogP 2.58, HBA 5, HBD 1, PSA 82.43, QED 0.84
Compound (SMILES): COc1ccc2c(c1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)C21CC(=O)NC1=O
InChIKey: JZYYCRLSGKPGCD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 461.24, ALogP 2.06, HBA 5, HBD 1, PSA 92.78, QED 0.56
Compound (SMILES): COc1ccc2c(c1F)C1(CC(=O)NC1=O)C(=O)N(Cc1ccc(Br)cc1F)C2=O
InChIKey: LZBHFGUSTFFZFW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 479.23, ALogP 2.2, HBA 5, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)Nc2cccc(OC)c2OC)C(C)(C)C)cc1
InChIKey: CRSBLGVQVRTNCO-TYTTVVLSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 767.92, ALogP 4.27, HBA 9, HBD 7, PSA 179.51, QED 0.09
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OC(C)C)c(=O)n3c2CN(C)Cc2ccccc2)cc1
InChIKey: KMJBQQVXZCZHNB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of specific [125I]leuprorelin binding to the cloned human LHRH receptor expressed in chinese hamster ovary cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 642.71, ALogP 5.83, HBA 8, HBD 2, PSA 109.97, QED 0.18
Compound (SMILES): O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2ccc(F)cc2)c1
InChIKey: BSVIXLYGOXFRAH-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro Thromboxane A2 (TXA2) receptor antagonism was tested by its ability to inhibit the contraction of rat aorta induced by the stable thromboxane agonist U-46,619
Measurement: Kd = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 475.97, ALogP 4.61, HBA 3, HBD 2, PSA 83.47, QED 0.45
Compound (SMILES): COc1ccc(COC(=O)[C@H](CC(=O)OC2CCCC2)NC(=O)OC(C)(C)C)cc1
InChIKey: WNMGDPIPWAQLGI-SFHVURJKSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition against N-type calcium influx in IMR-32 cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 421.49, ALogP 3.51, HBA 7, HBD 1, PSA 100.16, QED 0.51
Compound (SMILES): CN(C)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: HENBLLXAHPTGHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 214.31, ALogP 2.59, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): O=C1OCc2c1cc1cc(OCc3ccccc3)ccc1c2-c1ccccc1
InChIKey: FPODESALKQRACY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis by human leukocytes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 366.42, ALogP 5.76, HBA 3, HBD 0, PSA 35.53, QED 0.43
Compound (SMILES): COc1ccc2cc3c(c(-c4ccccc4)c2c1)COC3=O
InChIKey: JVZFVSJOGZTOJQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis by human leukocytes
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 290.32, ALogP 4.19, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1nc3ccccc3s1)C(=O)c1ccccc12
InChIKey: XDZFFOPLWNJUMA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.41, ALogP 1.76, HBA 6, HBD 1, PSA 96.44, QED 0.53
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc12
InChIKey: OOXQIXCAJIJFNF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 402.33, ALogP 2.17, HBA 4, HBD 1, PSA 83.55, QED 0.62
Compound (SMILES): CC(C)=CC(=O)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: JKWAVGCZLHZRTJ-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 288.24, ALogP -0.09, HBA 5, HBD 3, PSA 117.34, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(CCN2C[C@H]3COc4ccc(C#N)cc4[C@@H]3C2)cc1
InChIKey: ZDZWIQDJFWTDAM-GHTZIAJQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 361.45, ALogP 3.17, HBA 4, HBD 1, PSA 65.36, QED 0.91
Compound (SMILES): CC(=O)Nc1ccc(CCN2C[C@@H]3COc4ccc(C#N)cc4[C@H]3C2)cc1
InChIKey: ZDZWIQDJFWTDAM-NQIIRXRSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 361.45, ALogP 3.17, HBA 4, HBD 1, PSA 65.36, QED 0.91