lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 20620.1 nM (pChEMBL 4.690000057220459)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 F82H mutant/CycA3
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 L83V/H84D mutant/CycA3
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 K89T mutant/CycA3
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/CycA3
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 37933 nM (pChEMBL 4.420000076293945)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human full-length C-terminal His6-tagged Cdk7/recombinant human full-length Cyclin H expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length C-terminal His6-tagged Cdk9/human full-length Cyclin T expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5 (unknown origin)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B1 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 3288.5 nM (pChEMBL 5.480000019073486)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of GST-tagged CDK4/Cyclin D1 (unknown origin) expressed in baculovirus infected insect cells using pRb (792 to 928 residues) as substrate
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A expressed in baculovirus infected Sf9 insect cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to recombinant human CDK2/CyclinA by SPR assay
Measurement: Kd = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 9268.3 nM (pChEMBL 5.03000020980835)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Mixed-type inhibition at human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as inhibition of NADP+ linked geraniol oxidation by fluorescence analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 expressed in Escherichia coli JM109 cells using S-tetralol as substrate by fluorometry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant GST-tagged AKR1C4 expressed in Escherichia coli using S-tetralol as substrate by fluorometry
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli using S-tetralol as substrate by fluorometry
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 expressed in Escherichia coli using S-tetralol as substrate by fluorometry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 3787 nM (pChEMBL 5.420000076293945)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 3756 nM (pChEMBL 5.420000076293945)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: DRUGMATRIX: Aldose Reductase enzyme inhibition (substrate: DL-Glyceraldehyde)
Measurement: IC50 = 1414 nM (pChEMBL 5.849999904632568)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: DRUGMATRIX: Cyclooxygenase COX-1 enzyme inhibition (substrate: Arachidonic acid)
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: DRUGMATRIX: Estrogen ERalpha radioligand binding (ligand: [3H] Estradiol)
Measurement: IC50 = 7912 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: DRUGMATRIX: Estrogen ERalpha radioligand binding (ligand: [3H] Estradiol)
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: DRUGMATRIX: Protein Serine/Threonine Kinase, ERK2 enzyme inhibition (substrate: Myelin Basic Protein)
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: DRUGMATRIX: Protein Tyrosine Kinase, EGF Receptor enzyme inhibition (substrate: Poly(Glu:Tyr))
Measurement: IC50 = 1005 nM (pChEMBL 6)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: DRUGMATRIX: Protein Tyrosine Kinase, Fyn enzyme inhibition (substrate: Poly(Glu:Tyr))
Measurement: IC50 = 4214 nM (pChEMBL 5.380000114440918)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: DRUGMATRIX: Protein Tyrosine Kinase, ERBB2 (HER2) enzyme inhibition (substrate: Poly(Glu:Tyr))
Measurement: IC50 = 1329 nM (pChEMBL 5.880000114440918)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: DRUGMATRIX: Protein Tyrosine Kinase, LCK enzyme inhibition (substrate: Poly(Glu:Tyr))
Measurement: IC50 = 2887 nM (pChEMBL 5.539999961853027)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as inhibition of amyloid fibril formation by fluorescence assay
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of thapsigargin-stimulated 15-LOX in human primary polymorphonuclear leukocytes using arachidonic acid as substrate preincubated for 5 mins followed by thapsigargin stimulation for 5 mins by RP-HPLC method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by inverted fluorescence microscopic method
Measurement: EC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in leukotriene formation preincubated for 5 mins followed by thapsigargin stimulation measured after 15 mins by RP-HPLC analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of N-terminal His-tagged human AKR1A1 expressed in Escherichia coli BL21 (Condon Plus) competent cells using D,L-glyceraldehyde as substrate in presence of NADPH by fluorescence method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of N-terminal His-tagged human AKR1B10 expressed in Escherichia coli BL21 (Condon Plus) competent cells using pyridine-3-aldehydenone as substrate in presence of NADPH by fluorescence method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of N-terminal His-tagged human AKR1B1 expressed in Escherichia coli BL21 (Condon Plus) competent cells using D,L-glyceraldehyde as substrate in presence of NADPH by fluorescence method
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of N-terminal His-tagged human AKR1C4 expressed in Escherichia coli BL21 (Condon Plus) competent cells using 9,10 -Phenanthrenequinone as substrate in presence of NADPH by fluorescence method
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of N-terminal His-tagged human AKR1C3 expressed in Escherichia coli BL21 (Condon Plus) competent cells using 9,10 -Phenanthrenequinone as substrate in presence of NADPH by fluorescence method
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of N-terminal His-tagged human AKR1C1 expressed in Escherichia coli BL21 (Condon Plus) competent cells using 9,10 -Phenanthrenequinone as substrate in presence of NADPH by fluorescence method
Measurement: IC50 = 29240 nM (pChEMBL 4.53000020980835)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of N-terminal His-tagged human AKR1C2 expressed in Escherichia coli BL21 (Condon Plus) competent cells using 9,10 -Phenanthrenequinone as substrate in presence of NADPH by fluorescence method
Measurement: IC50 = 25760 nM (pChEMBL 4.590000152587891)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCCC[n+]2ccccc2)cc1
InChIKey: RCBQYFFDMCXGIU-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.5, ALogP 4.47, HBA 0, HBD 0, PSA 7.76, QED 0.4