lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21
InChIKey: RFSFIDGEFVXSQM-OUKQBFOZSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.45, ALogP 5.06, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)C[C@@H](O)[C@@H](O)C(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: YWXDLWUBXXXTCS-JCYYIGJDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 542.74, ALogP 3.66, HBA 6, HBD 3, PSA 106.94, QED 0.47
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: AUYNVHXIPJGKEV-UBFVSLLYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 555.52, ALogP 3.67, HBA 6, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: NPGZSUFBJBAYBE-TZBSWOFLSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 555.52, ALogP 3.67, HBA 6, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2cn(C)c3ccccc23)C(=O)O1
InChIKey: SIWILCBNYOGJQH-LDADJPATSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from recombinant human PKC-alpha after 5 mins by scintillation counting analysis in presence of phosphatidylserine
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 413.51, ALogP 4, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): CC(C)CC(CC(C)C)C(=O)OCC1(CO)C/C(=C\c2cn(C)c3ccccc23)C(=O)O1
InChIKey: ADNDQUKOVGKCGQ-UDWIEESQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 441.57, ALogP 4.49, HBA 6, HBD 1, PSA 77.76, QED 0.46
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
InChIKey: COBJXRZGVAGZLH-MHWRWJLKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 413.38, ALogP 2.52, HBA 8, HBD 1, PSA 125.2, QED 0.32
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N1CCOCC1
InChIKey: SLSKQRHMOPTNAU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 259.26, ALogP 1.27, HBA 4, HBD 0, PSA 59.75, QED 0.72
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: XNSJRSAITGCUKS-HHHXNRCGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human cloned GLP1R expressed in BHK cells
Measurement: IC50 = 17045 nM (pChEMBL 4.769999980926514)
Descriptors: MW 582.48, ALogP 6.36, HBA 4, HBD 4, PSA 118.97, QED 0.23
Compound (SMILES): O=C(NC[C@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIKey: XNSJRSAITGCUKS-MHZLTWQESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human cloned GLP1R expressed in BHK cells
Measurement: IC50 = 9323 nM (pChEMBL 5.03000020980835)
Descriptors: MW 582.48, ALogP 6.36, HBA 4, HBD 4, PSA 118.97, QED 0.23
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: OIQWAEIGTZYWRX-CTUHWIOQSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human cloned GLP1R expressed in BHK cells
Measurement: IC50 = 7731 nM (pChEMBL 5.110000133514404)
Descriptors: MW 631.61, ALogP 6.54, HBA 4, HBD 4, PSA 118.97, QED 0.25
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)NC[C@H](O)C(=O)O)cc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: OIQWAEIGTZYWRX-IGKWTDBASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human cloned GLP1R expressed in BHK cells
Measurement: IC50 = 4879 nM (pChEMBL 5.309999942779541)
Descriptors: MW 631.61, ALogP 6.54, HBA 4, HBD 4, PSA 118.97, QED 0.25
Compound (SMILES): CC(C)(C)Cn1c(CN2CCC3(CC2)NC(=O)NC3=O)cc2cnc(C#N)nc21
InChIKey: WEJPGRNAOBYGOM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.47, ALogP 1.52, HBA 7, HBD 2, PSA 115.94, QED 0.76
Compound (SMILES): CC(C)(C)Cn1c(CN2C(=O)NC3(CCNCC3)C2=O)cc2cnc(C#N)nc21
InChIKey: UKJMYPORNSQINW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.47, ALogP 1.52, HBA 7, HBD 2, PSA 115.94, QED 0.76
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3ccccn3)C(=O)O2)cc1
InChIKey: KCXYCCAYSVRIQM-LFIBNONCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 382.42, ALogP 2.07, HBA 7, HBD 1, PSA 88.96, QED 0.6
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3cn(C)c4ccccc34)C(=O)O2)cc1
InChIKey: HTALWVZQUMMIDH-GZTJUZNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 421.45, ALogP 3.11, HBA 7, HBD 1, PSA 86.99, QED 0.49
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
InChIKey: PDFSDYZOTUUNJY-GZTJUZNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Escherichia coli BL21-21-Gold (DE3)
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 426.43, ALogP 2.58, HBA 8, HBD 1, PSA 119.21, QED 0.31
Compound (SMILES): CO[C@H](CNC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1)C(=O)O
InChIKey: GIRRFIIUMQOFBL-MUUNZHRXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human cloned GLP1R expressed in BHK cells
Measurement: IC50 = 21767 nM (pChEMBL 4.659999847412109)
Descriptors: MW 596.51, ALogP 7.02, HBA 4, HBD 3, PSA 107.97, QED 0.23
Compound (SMILES): COc1ccc2c(c1)C1(CCNCC1)C(=O)N2Cc1cc2cnc(C#N)nc2n1CC(C)(C)C
InChIKey: KNNCFAJHGHOEJI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.57, ALogP 3.53, HBA 7, HBD 1, PSA 96.07, QED 0.64
Compound (SMILES): Nc1nc2sc3c(c2c(=O)s1)CCCC3
InChIKey: CLDVQGQXZUANQB-UHFFFAOYSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 238.34, ALogP 2.18, HBA 5, HBD 1, PSA 55.98, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: OBSFXHDOLBYWRJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 4.27 nM (pChEMBL 8.369999885559082)
Descriptors: MW 458.42, ALogP 5.04, HBA 5, HBD 2, PSA 89.01, QED 0.39
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@@H](C)C(=O)O)c1
InChIKey: DHUATBAZHILHIC-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS cells after 48 hrs by GAL4 transactivation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 531.91, ALogP 6.63, HBA 5, HBD 1, PSA 77.76, QED 0.26
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@H](C)C(=O)O)c3)c3ncccc23)cc1
InChIKey: OMBSMQLLFJMMRZ-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.49, ALogP 4.48, HBA 6, HBD 1, PSA 90.65, QED 0.4
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: ZYJAGJRFNRVJER-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus brain AChE by Ellman's method
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 368.82, ALogP 3.41, HBA 4, HBD 0, PSA 53.76, QED 0.65
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1ccc2ccccc2c1
InChIKey: XENUKVRWXVFLTR-MPFGFTFXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 536.69, ALogP 3.52, HBA 6, HBD 3, PSA 106.94, QED 0.41
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(cc(O)c(-c4c(O)cc5c(c4O)Oc4c(Oc6cc(O)cc(O)c6)c(O)cc(O)c4O5)c2O)O3)c1
InChIKey: FHYNTHBAMAEFJB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 742.55, ALogP 7.2, HBA 18, HBD 12, PSA 298.14, QED 0.08
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3ncccc23)cc1
InChIKey: OMBSMQLLFJMMRZ-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS cells after 48 hrs by GAL4 transactivation assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 444.49, ALogP 4.48, HBA 6, HBD 1, PSA 90.65, QED 0.4
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3F)c3ncccc23)cc1
InChIKey: GOUUJVYUPXBGJV-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.48, ALogP 4.62, HBA 6, HBD 1, PSA 90.65, QED 0.38
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3ccc(F)c(O[C@@H](C)C(=O)O)c3)c3ncccc23)cc1
InChIKey: VJKZWCDPQVJZPN-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.48, ALogP 4.62, HBA 6, HBD 1, PSA 90.65, QED 0.38
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2cccnc2n1Cc1cc(O[C@@H](C)C(=O)O)ccc1Cl
InChIKey: IYMDFDVNLSIDNM-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.34, ALogP 6.34, HBA 5, HBD 1, PSA 73.58, QED 0.34
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: ZHUFUDYDQPNLAL-UBFVSLLYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 554.63, ALogP 3.38, HBA 6, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ZRLUSHCQXOZUBC-UBFVSLLYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 554.63, ALogP 3.38, HBA 6, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1cccc(Cl)c1
InChIKey: PSBZFHDZIVDNLF-UBFVSLLYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay
Measurement: IC50 = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 521.08, ALogP 3.02, HBA 6, HBD 3, PSA 106.94, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cccnc1
InChIKey: PJHDLAYUOWOWCS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 399.37, ALogP 4.91, HBA 3, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): CN(C)c1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(N(C)C)cc3)OC2=O)cc1
InChIKey: FPXKHLLFINPQDM-CPNJWEJPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 424.5, ALogP 2.74, HBA 7, HBD 1, PSA 79.31, QED 0.54
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc(N(C)C)cc3)C(=O)O2)cc1
InChIKey: OFLLVGNLDKSIDQ-LDADJPATSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 411.45, ALogP 2.68, HBA 7, HBD 1, PSA 85.3, QED 0.55
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2cccnc2n1Cc1cc(O[C@@H](C)C(=O)O)ccc1F
InChIKey: GQNSETYZJHTWKU-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.89, ALogP 5.83, HBA 5, HBD 1, PSA 73.58, QED 0.38
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2cccnc2n1Cc1ccc(F)c(O[C@@H](C)C(=O)O)c1
InChIKey: GZQQCXUDJSDGDP-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.89, ALogP 5.83, HBA 5, HBD 1, PSA 73.58, QED 0.38
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3nc(C)ccc23)cc1
InChIKey: JJDKIMFXBUCKOH-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.51, ALogP 4.79, HBA 6, HBD 1, PSA 90.65, QED 0.38
Compound (SMILES): CC[n+]1c(/C=C/N(C)c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21.[I-]
InChIKey: NAYRELMNTQSBIN-UHFFFAOYSA-M
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.65, ALogP 7.32, HBA 4, HBD 0, PSA 24.94, QED 0.23
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HOCBJBNQIQQQGT-LJQANCHMSA-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 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.54, ALogP 4.26, HBA 8, HBD 3, PSA 100.78, QED 0.36
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3F)c3nc(OC)ccc23)cc1
InChIKey: ZVMIOQZOGQWDEA-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 492.5, ALogP 4.63, HBA 7, HBD 1, PSA 99.88, QED 0.34
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3Cl)c3nc(OC)ccc23)cc1
InChIKey: NUJTUIGACNSSPN-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 508.96, ALogP 5.15, HBA 7, HBD 1, PSA 99.88, QED 0.31
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3ccc(Cl)c(O[C@@H](C)C(=O)O)c3)c3nc(OC)ccc23)cc1
InChIKey: DKWFEIFAARXAGM-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 508.96, ALogP 5.15, HBA 7, HBD 1, PSA 99.88, QED 0.31
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1cccc(Cl)n1
InChIKey: GXEFYASNJAKNDH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.75, ALogP 2.24, HBA 4, HBD 0, PSA 67.34, QED 0.75
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1cccc(Br)n1
InChIKey: KLGZHRRNEWCZOG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.2, ALogP 2.35, HBA 4, HBD 0, PSA 67.34, QED 0.73
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1ncc(F)cc1F
InChIKey: BBWLECUMIKQXRH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.29, ALogP 1.86, HBA 4, HBD 0, PSA 67.34, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: BHBOSTKQCZEAJM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 365.46, ALogP 3.56, HBA 5, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2ccc(F)nc2n1Cc1cc(O[C@@H](C)C(=O)O)ccc1Cl
InChIKey: FCQCJRFRHUFKAT-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.33, ALogP 6.48, HBA 5, HBD 1, PSA 73.58, QED 0.3
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2ccc(F)nc2n1Cc1ccc(Cl)c(O[C@@H](C)C(=O)O)c1
InChIKey: UCHITAGTDQJGJR-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.33, ALogP 6.48, HBA 5, HBD 1, PSA 73.58, QED 0.3
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2ccc(F)nc2n1Cc1ccc(F)c(O[C@@H](C)C(=O)O)c1
InChIKey: FPJDTUYZSJZOJL-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.88, ALogP 5.97, HBA 5, HBD 1, PSA 73.58, QED 0.34
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2ccc(Cl)nc2n1Cc1ccc(Cl)c(O[C@@H](C)C(=O)O)c1
InChIKey: QPQUZLITXBXYLW-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 505.79, ALogP 7, HBA 5, HBD 1, PSA 73.58, QED 0.27
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1c(F)c(F)nc(F)c1F
InChIKey: RJLQCJGZDCLHKE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.27, ALogP 2.14, HBA 4, HBD 0, PSA 67.34, QED 0.58
Compound (SMILES): CC1=C(C)S(=O)(=O)N(c2c(F)c(F)nc(F)c2F)C1=O
InChIKey: DIJYNWHPGJHFCY-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.23, ALogP 1.61, HBA 4, HBD 0, PSA 67.34, QED 0.58
Compound (SMILES): CC1=C(c2ccccc2)C(=O)N(c2c(F)c(F)nc(F)c2F)S1(=O)=O
InChIKey: VOKJFQSOPRHDDM-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.3, ALogP 2.75, HBA 4, HBD 0, PSA 67.34, QED 0.6
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1c(F)c(F)c(F)c(F)c1F
InChIKey: PRZSYGOCKORJBH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.27, ALogP 2.89, HBA 3, HBD 0, PSA 54.45, QED 0.44
Compound (SMILES): O=C1C2=C(CCCC2)S(=O)(=O)N1c1ccncc1.[O-][Cl+3]([O-])([O-])O
InChIKey: AIOPRUMQDAHASD-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.31, ALogP 1.59, HBA 4, HBD 0, PSA 67.34, QED 0.77
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1c1c(F)c(F)nc(F)c1F
InChIKey: CCGODDKNKIRBST-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.23, ALogP 1.99, HBA 4, HBD 0, PSA 67.34, QED 0.59
Compound (SMILES): COCCOCOc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: JSLORBCSMVYNTA-XBXARRHUSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant IKKbeta (unknown origin) using ulight-IkappaomegaBalpha as substrate after 2 hrs by LANCE ultra TR-FRET assay
Measurement: IC50 = 11830 nM (pChEMBL 4.929999828338623)
Descriptors: MW 490.6, ALogP 5.75, HBA 5, HBD 1, PSA 82.06, QED 0.19
Compound (SMILES): NC(=O)c1c(-c2ccccc2)no[n+]1[O-]
InChIKey: SRCWGMVFWXIPTF-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant GR after 15 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 205.17, ALogP 0.07, HBA 4, HBD 1, PSA 96.06, QED 0.7
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIKey: JIMHYXZZCWVCMI-ZSOIEALJSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of CFTR
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.41, ALogP 4.81, HBA 4, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: LWANFAFTTOKZAX-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 417.52, ALogP 4.4, HBA 8, HBD 3, PSA 100.78, QED 0.39
Compound (SMILES): CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4F)c3[N+](=O)[O-])CC2)n1
InChIKey: DGBKNTVAKIFYNU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in CHO cells assessed as stimulation of cAMP production by HTRF assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 505.53, ALogP 3.56, HBA 11, HBD 1, PSA 157.25, QED 0.37
Compound (SMILES): COc1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(N(C)C)cc3)OC2=O)cc1
InChIKey: MIUMXIIYGOSUSN-LDADJPATSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 82.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 411.45, ALogP 2.68, HBA 7, HBD 1, PSA 85.3, QED 0.55
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2ccc(C(F)(F)F)nc2n1Cc1ccc(Cl)c(O[C@@H](C)C(=O)O)c1
InChIKey: SAGDKSKVPMPQCM-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 539.34, ALogP 7.36, HBA 5, HBD 1, PSA 73.58, QED 0.27
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@H](C)C(=O)O)c1
InChIKey: DHUATBAZHILHIC-MRXNPFEDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 531.91, ALogP 6.63, HBA 5, HBD 1, PSA 77.76, QED 0.26
Compound (SMILES): COc1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(OC)cc3)OC2=O)cc1
InChIKey: PQLKHTRGIRKEMK-GZTJUZNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 398.41, ALogP 2.62, HBA 7, HBD 1, PSA 91.29, QED 0.57
Compound (SMILES): Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl
InChIKey: MIDKPVLYXNLFGZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of LPS-induced TNFalpha secretion in THP1 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.32, ALogP 1.87, HBA 5, HBD 2, PSA 68.24, QED 0.75
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12
InChIKey: PRAUVHZJPXOEIF-AOLYGAPISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 12380 nM (pChEMBL 4.909999847412109)
Descriptors: MW 504.71, ALogP 4, HBA 5, HBD 5, PSA 118.22, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1F)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: VMEFMXDKUPNZBH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 383.45, ALogP 3.7, HBA 5, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1
InChIKey: XGMFVZOKHBRUTL-QURGRASLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with the best GLIDE scores for the docking to the human Shp2 PTP domain in our virtual screening of 2368 3D structures derived from the NCI Diversity Set. Computer docking of NSC-87877 (FIG. 2) suggested that the B-ring sulfonic acid group forms hydrogen bond with the backbone NH group of Arg-465. Arg-465 is a conserved residue in the PTP signature motif (motif 9) VHCSXGXGR[T/S]G located at the base of the PTP catalytic cleft (Andersen et al., 2001). The A-ring sulfonic acid forms hydrogen bonds with the side-chain NH3 group of Lys-280 and the side-chain NH2 group of Asn-281. Lys-280/Asn-281 are non-conserved PTP residues located adjacent to the phosphotyrosine recognition loop (motif 1) (Andersen et al., 2001). The interaction between aromatic rings of the compound and the protein contributes to the binding through hydrophobic stabilization.
Measurement: IC50 = 7745 nM (pChEMBL 5.110000133514404)
Descriptors: MW 459.46, ALogP 4, HBA 8, HBD 3, PSA 166.58, QED 0.3
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: GNZLUJQJDPRUTD-KQYNXXCUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity determined by displacement of specific binding of [125I]N-(4-amino-3-iodophenethyl)-adenosine in membranes of CHO cells stably transfected with the rat adenosine A3 receptor
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 346.33, ALogP -2.75, HBA 11, HBD 4, PSA 188.7, QED 0.45
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.O=C(O)C[C@H](O)C(=O)O
InChIKey: LBWFXVZLPYTWQI-IPOVEDGCSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3cn(C)c4ccccc34)C(=O)O2)cc1
InChIKey: OTCSXQIUVAXJNR-LDADJPATSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 434.49, ALogP 3.16, HBA 7, HBD 1, PSA 81, QED 0.47
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccccn3)C(=O)O2)cc1
InChIKey: YYDMEIVVYUPBAW-XNTDXEJSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.37, ALogP 2.01, HBA 7, HBD 1, PSA 94.95, QED 0.61
Compound (SMILES): O=C(Nc1cccnc1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: RCAFZHFLIBYWGO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 10 mins
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 366.45, ALogP 2.95, HBA 6, HBD 1, PSA 74.25, QED 0.77
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(Nc3ccc(F)c(F)c3)c2cc1OC
InChIKey: SDLZTFYVGPVSQZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Mus musculus
UniProt: P51680
Assay: Antagonist activity at mouse CCR4 receptor assessed as inhibition of CCL22-induced chemotaxis by bioluminescent assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 469.54, ALogP 4.73, HBA 7, HBD 1, PSA 62.75, QED 0.56
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: HGXZQFOHAJZQST-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Mus musculus
UniProt: P51680
Assay: Antagonist activity at mouse CCR4 receptor assessed as inhibition of CCL22-induced chemotaxis by bioluminescent assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 468, ALogP 5.11, HBA 7, HBD 1, PSA 62.75, QED 0.54
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(Nc3ccc(F)cc3)c2cc1OC
InChIKey: CMIJJLIIEAXIKA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Mus musculus
UniProt: P51680
Assay: Antagonist activity at mouse CCR4 receptor assessed as inhibition of CCL22-induced chemotaxis by bioluminescent assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 451.55, ALogP 4.59, HBA 7, HBD 1, PSA 62.75, QED 0.59
Compound (SMILES): O=C1OC(CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)C/C1=C\c1ccc([N+](=O)[O-])cc1
InChIKey: CTDIJZYVAGFCLC-OQLLNIDSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 428.35, ALogP 2.42, HBA 9, HBD 1, PSA 159.11, QED 0.3
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.CS(=O)(=O)O
InChIKey: SCHHZFFMPJPBEP-OZYXQCEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in electrically-induced ddY mouse vas deferens assessed as effect on DPDPE-induced inhibition of electrically-stimulated contraction at 100 uM
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 468.6, ALogP 4.3, HBA 5, HBD 1, PSA 46.86, QED 0.62
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5cc(F)cc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: TYHUVMCMIRSIAI-KZNIJNHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in ddy mouse vas deferens assessed as inhibition of DPDPE-induced electrically-stimulated contraction
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 472.56, ALogP 4.13, HBA 5, HBD 2, PSA 57.86, QED 0.59
Compound (SMILES): CCCN1C(=O)NC2(CCN(Cc3cc4cnc(C#N)nc4n3CC(C)(C)C)CC2)C1=O
InChIKey: ROOAZSFNNONQFB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.55, ALogP 2.65, HBA 7, HBD 1, PSA 107.15, QED 0.72
Compound (SMILES): CCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN(C)C)CC1
InChIKey: JUZSSTZMGZLRNQ-XMMPIXPASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity to MC5 receptor
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 549.54, ALogP 3.94, HBA 5, HBD 2, PSA 76.12, QED 0.47
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)S(=O)(=O)c6ccc(C#N)cc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: NDDILJOFOANMKC-GJTAXJSXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 507.74, ALogP 5.44, HBA 4, HBD 0, PSA 64.41, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: DDLNRLXMPCNPAF-IQPILQITSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 455.73, ALogP 5.08, HBA 3, HBD 1, PSA 49.57, QED 0.6
Compound (SMILES): CC[C@@H](C)[C@@H](N)C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: DDLNRLXMPCNPAF-STHLYLOOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 455.73, ALogP 5.08, HBA 3, HBD 1, PSA 49.57, QED 0.6
Compound (SMILES): COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCCC1
InChIKey: CFBUZOUXXHZCFB-OYOVHJISSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin) using cAMP as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 343.42, ALogP 4.05, HBA 4, HBD 1, PSA 79.55, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: YNZJHECUVVZSLB-JDEVNGBYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 497.77, ALogP 5.26, HBA 3, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: XUMAXPIIUJYLNX-OLFWIATPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from histamine H3 receptor in rat cortex
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 531.79, ALogP 5.45, HBA 3, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: HMGSYODAZJHCRL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of human CCK2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.65, ALogP 6.06, HBA 6, HBD 1, PSA 87.9, QED 0.26
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3C(=O)NC(C)C)nc2-c2ccc(C)cc2)c1
InChIKey: XEPDAVKYYAQBPR-UMSFTDKQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Agonist activity at mouse CCK1 receptor
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 645.76, ALogP 5.95, HBA 7, HBD 2, PSA 117, QED 0.2
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)c1
InChIKey: AACZCKZTUMTPKO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 578.64, ALogP 6.2, HBA 6, HBD 1, PSA 87.9, QED 0.25
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3CNC(C)=O)nc2-c2ccc(C)cc2F)c1
InChIKey: VMKOQEOIJXMLBL-MUUNZHRXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Agonist activity at mouse CCK1 receptor
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 649.72, ALogP 5.7, HBA 7, HBD 2, PSA 117, QED 0.21
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3C(=O)NC(C)C)nc2-c2ccc(C)cc2F)c1
InChIKey: LSCIMDSUMCZFEP-UMSFTDKQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Agonist activity at mouse CCK1 receptor
Measurement: EC50 = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 663.75, ALogP 6.09, HBA 7, HBD 2, PSA 117, QED 0.2
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: CXLIEBRFLLQFMR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of human CCK2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.63, ALogP 5.76, HBA 6, HBD 0, PSA 63.49, QED 0.29
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@@H]3COCC(=O)O)nc2-c2ccc(C)cc2)c1
InChIKey: KHDLAMAZCPGXIN-GDLZYMKVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Agonist activity at mouse CCK1 receptor
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 605.7, ALogP 5.23, HBA 8, HBD 1, PSA 110.02, QED 0.23
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@H]3C(=O)NCC(=O)O)nc2-c2ccc(C)cc2)c1
InChIKey: QKHVTHLTEWQMRA-HKBQPEDESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Agonist activity at mouse CCK1 receptor
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 618.69, ALogP 4.33, HBA 8, HBD 2, PSA 129.89, QED 0.25
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccsc2)c1
InChIKey: PRLPUFDEFXKPJO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.63, ALogP 2.98, HBA 9, HBD 0, PSA 100.05, QED 0.34
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(O)cc1)n2CCC(C)C
InChIKey: KWGUVZUNTGXISE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.53, ALogP 4.86, HBA 4, HBD 1, PSA 58.36, QED 0.59
Compound (SMILES): CN(CC(=O)N(C)C(CN1CCCC1)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: FCGNBJORLIKCKE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 496.48, ALogP 6.39, HBA 3, HBD 0, PSA 26.79, QED 0.36
Compound (SMILES): CCOCn1cc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)NC2)c2ccccc21
InChIKey: QEIHPMKEVRZNEO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 422.48, ALogP 3.7, HBA 6, HBD 1, PSA 70.95, QED 0.6
Compound (SMILES): COc1cc(C2=C(c3cn(COC(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: CPWSAJBBZKPYRF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 436.51, ALogP 4.09, HBA 6, HBD 1, PSA 70.95, QED 0.58
Compound (SMILES): COc1cc(C2=C(c3cn(COC(C)(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: ZFKGDYZACMFEDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 450.54, ALogP 4.48, HBA 6, HBD 1, PSA 70.95, QED 0.57
Compound (SMILES): COc1cc(C2=C(c3cn(COc4ccccc4)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: GCWMGQFAGIVZCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 470.53, ALogP 4.74, HBA 6, HBD 1, PSA 70.95, QED 0.4
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCCC4)CC3)nc(NC3CCCCCC3)c2cc1OC
InChIKey: WYVBISCFCHREDA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced chemotaxis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 467.66, ALogP 5.24, HBA 7, HBD 1, PSA 62.75, QED 0.58
Compound (SMILES): CN(CC(=O)N(C)C(CN1CCOCC1)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: ALINQGUROWXGAJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 512.48, ALogP 5.63, HBA 4, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(CN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: ODYPAHVIPOBHBB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 554.47, ALogP 4.92, HBA 5, HBD 0, PSA 62.32, QED 0.42
Compound (SMILES): CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)[C@@H](CN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: ODYPAHVIPOBHBB-SANMLTNESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 554.47, ALogP 4.92, HBA 5, HBD 0, PSA 62.32, QED 0.42
Compound (SMILES): COc1cc(C2=C(c3cn(COCc4ccccc4)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: PRGQUWCDXPFMCG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.55, ALogP 4.88, HBA 6, HBD 1, PSA 70.95, QED 0.37
Compound (SMILES): COc1cc(C2=C(c3cn(CC4COC(C)(C)O4)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: CCYHKZZXNPUQDU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 478.55, ALogP 3.86, HBA 7, HBD 1, PSA 80.18, QED 0.56
Compound (SMILES): COc1cc(C2=C(c3cn(CC(O)CO)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: XEPJRQDBXHUPBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant VEGFR3
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.48, ALogP 2.06, HBA 7, HBD 3, PSA 102.18, QED 0.5
Compound (SMILES): COc1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2)cc(OC)c1OC
InChIKey: DUPIINAVKMGMHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf-V600E mutant
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.43, ALogP 3.24, HBA 5, HBD 1, PSA 61.72, QED 0.74
Compound (SMILES): COC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: UKHFPVCOXBJPIN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 226.24, ALogP 2.5, HBA 3, HBD 1, PSA 54.98, QED 0.65
Compound (SMILES): CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)[C@H](CN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: ODYPAHVIPOBHBB-AREMUKBSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 554.47, ALogP 4.92, HBA 5, HBD 0, PSA 62.32, QED 0.42