lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1c(C(C)=O)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: VHSIAYLBCLUAFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Selectivity interaction (MSD Pharma/Taiwan screen (enzymes and receptors) ) EUB0000296b MAPK3
Measurement: IC50 = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 514.8, ALogP 6.39, HBA 5, HBD 1, PSA 81.06, QED 0.32
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta after 80 mins by radiometric protein kinase assay
Measurement: IC50 = 1867 nM (pChEMBL 5.730000019073486)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 7799.9 nM (pChEMBL 5.110000133514404)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-RUZDIDTESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 Y195F mutant expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): CC(=O)Nc1c(C(C)=O)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: VHSIAYLBCLUAFT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000296b SIGMAR1
Measurement: Ki = 1158 nM (pChEMBL 5.940000057220459)
Descriptors: MW 514.8, ALogP 6.39, HBA 5, HBD 1, PSA 81.06, QED 0.32
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha after 80 mins by radiometric protein kinase assay
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-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 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-RUZDIDTESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 G196A mutant expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): CC(=O)Nc1c(C(C)=O)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: VHSIAYLBCLUAFT-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Selectivity interaction (Radioligand binding assay (MDS Pharma Service)) EUB0000296b SLC18A2
Measurement: Ki = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 514.8, ALogP 6.39, HBA 5, HBD 1, PSA 81.06, QED 0.32
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT after 80 mins by radiometric protein kinase assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-RUZDIDTESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells in presence of 3% FBS
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): CC(=O)Nc1c(C(C)=O)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: VHSIAYLBCLUAFT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Selectivity interaction (Radioligand binding assay (MDS Pharma Service)) EUB0000296b SLC6A3
Measurement: Ki = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 514.8, ALogP 6.39, HBA 5, HBD 1, PSA 81.06, QED 0.32
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 80 mins by radiometric protein kinase assay
Measurement: IC50 = 6967 nM (pChEMBL 5.159999847412109)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 8799.9 nM (pChEMBL 5.059999942779541)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-RUZDIDTESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): CC(=O)Nc1c(C(C)=O)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: VHSIAYLBCLUAFT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000296b TMEM97
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 514.8, ALogP 6.39, HBA 5, HBD 1, PSA 81.06, QED 0.32
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 after 80 mins by radiometric protein kinase assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 44999.7 nM (pChEMBL 4.349999904632568)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-RUZDIDTESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 80 mins by radiometric protein kinase assay
Measurement: IC50 = 10133 nM (pChEMBL 4.989999771118164)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-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 membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-RUZDIDTESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of cell growth in human DoHH2 cells overexpressing Bcl2 in presence of 3% FBS
Measurement: EC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-RUZDIDTESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of cell growth in human DoHH2 cells overexpressing Bcl2 in presence of 10% HS
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-RUZDIDTESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of cell growth in human RS11380 cells overexpressing Bcl2 in presence of 10% HS
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-RUZDIDTESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of cell growth in human SUDHL4 cells overexpressing Bcl2 in presence of 10% HS
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: The effect of test compounds on the activity of the protein kinases GSK-3β, VEGFR-2 and FLT-3 was evaluated based on half maximal inhibitory concentration (IC50) values determined by Millipore UK Ltd; Gemini Crescent; Dundee Technology Park; Dundee DD2 1SW; UK (IC50Profiler). Detailed protocols can be found at: www.millipore.com/drugdiscovery/dd3/assayprotocols.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-RUZDIDTESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of cell growth in human RS11380 cells overexpressing Bcl2 in presence of 3% FBS
Measurement: EC50 = 10850 nM (pChEMBL 4.960000038146973)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Inhibition Assay: The effect of test compounds on the activity of the protein kinases GSK-3β, VEGFR-2 and FLT-3 was evaluated based on half maximal inhibitory concentration (IC50) values determined by Millipore UK Ltd; Gemini Crescent; Dundee Technology Park; Dundee DD2 1SW; UK (IC50Profiler). Detailed protocols can be found at: www.millipore.com/drugdiscovery/dd3/assayprotocols.
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-RUZDIDTESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of cell growth in human SUDHL4 cells overexpressing Bcl2 in presence of 3% FBS
Measurement: EC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DWEHITNKTMMZBR-RUZDIDTESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCl2
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 639.84, ALogP 5.86, HBA 9, HBD 2, PSA 124.89, QED 0.13
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 12999.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human Ins-R
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ERbB2
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 14000.1 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFR beta
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1-R
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3 beta
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora-B
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 (with cyclin A)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 8799.9 nM (pChEMBL 5.059999942779541)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human TIE2
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4 (with cyclin D1)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora-A
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human FAK
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human NEK2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-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 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Kinase Assay: The effect of test compounds on the activity of the protein kinases GSK-3β, VEGFR-2 and FLT-3 was evaluated based on half maximal inhibitory concentration (IC50) values determined by Millipore UK Ltd; Gemini Crescent; Dundee Technology Park; Dundee DD2 1SW; UK (IC50Profiler). Detailed protocols can be found at: www.millipore.com/drugdiscovery/dd3/assayprotocols.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 14000.1 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-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 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 6599.9 nM (pChEMBL 5.179999828338623)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human AR
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 14000.1 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4