lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC(C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2Cc3ccccc3N2)CC1)S(C)(=O)=O
InChIKey: RZXIDOYEKBWJOX-FURWPUMCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 658.31, ALogP 4.17, HBA 6, HBD 2, PSA 102.06, QED 0.36
Compound (SMILES): CNC(=O)Nc1snc(SC(c2ccc(Cl)cc2)C(C)C)c1C(N)=O
InChIKey: VKPWSFHSZDMYGW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.94, ALogP 4.14, HBA 5, HBD 3, PSA 97.11, QED 0.64
Compound (SMILES): CCCC(Sc1nsc(NC(=O)NC)c1C(N)=O)c1ccc(Cl)cc1
InChIKey: YSOVXPTZPIBWGX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 398.94, ALogP 4.28, HBA 5, HBD 3, PSA 97.11, QED 0.61
Compound (SMILES): CNC(=O)Nc1snc(SC(c2ccc(Cl)cc2)C(F)(F)F)c1C(N)=O
InChIKey: HYEDJICMYMBSHW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.86, ALogP 4.04, HBA 5, HBD 3, PSA 97.11, QED 0.63
Compound (SMILES): O=C(CC1CC(c2ccc(O)cc2)=NO1)NC1CCCCC1
InChIKey: NPRDDTRQFQLSBV-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Mus musculus
UniProt: P34884
Assay: Enzyme Assay: MIF tautomerase activity was measured by UV-Visible recording spectrophotometry (SHIMADZU, UV1600U). A fresh stock solution of L-dopachrome methyl ester was prepared at 2.4 mM through oxidation of L-3,4-dihydroxyphenylalanine methyl ester with sodium periodate. 1 μL of MIF solution (800-900 ng/mL) and 1 μL of a DMSO solution with various concentrations of the enzymatic inhibitor were added into a plastic cuvette (10 mm, 1.5 mL) containing 0.7 mL assay buffer (50 mM potassium phosphate, pH 7.2). Then L-dopachrome methyl ester solution (0.3 mL) was added to the assay buffer mixture. Activity was determined at room temperature and the spectrometric measurements were made at λ=475 nm for 20 seconds by monitoring the rate of decolorization of L-dopachrome methyl ester in comparison to a standard solution.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 302.37, ALogP 2.72, HBA 4, HBD 2, PSA 70.92, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)CC2CC(c3ccc(O)cc3)=NO2)cc1
InChIKey: BAJJSZHHZTXAEW-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 326.35, ALogP 2.92, HBA 5, HBD 2, PSA 80.15, QED 0.89
Compound (SMILES): CC(C)(C)OC(=O)NCCCCNC(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIKey: SDSVEMLPYFFBLM-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Mus musculus
UniProt: P34884
Assay: Enzyme Assay: MIF tautomerase activity was measured by UV-Visible recording spectrophotometry (SHIMADZU, UV1600U). A fresh stock solution of L-dopachrome methyl ester was prepared at 2.4 mM through oxidation of L-3,4-dihydroxyphenylalanine methyl ester with sodium periodate. 1 μL of MIF solution (800-900 ng/mL) and 1 μL of a DMSO solution with various concentrations of the enzymatic inhibitor were added into a plastic cuvette (10 mm, 1.5 mL) containing 0.7 mL assay buffer (50 mM potassium phosphate, pH 7.2). Then L-dopachrome methyl ester solution (0.3 mL) was added to the assay buffer mixture. Activity was determined at room temperature and the spectrometric measurements were made at λ=475 nm for 20 seconds by monitoring the rate of decolorization of L-dopachrome methyl ester in comparison to a standard solution.
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 391.47, ALogP 2.7, HBA 6, HBD 3, PSA 109.25, QED 0.59
Compound (SMILES): Cc1cc(C)c(OC(=O)CC2CC(c3ccc(O)cc3)=NO2)c(C)c1
InChIKey: OESQBJKFHREHFC-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Mus musculus
UniProt: P34884
Assay: Enzyme Assay: MIF tautomerase activity was measured by UV-Visible recording spectrophotometry (SHIMADZU, UV1600U). A fresh stock solution of L-dopachrome methyl ester was prepared at 2.4 mM through oxidation of L-3,4-dihydroxyphenylalanine methyl ester with sodium periodate. 1 μL of MIF solution (800-900 ng/mL) and 1 μL of a DMSO solution with various concentrations of the enzymatic inhibitor were added into a plastic cuvette (10 mm, 1.5 mL) containing 0.7 mL assay buffer (50 mM potassium phosphate, pH 7.2). Then L-dopachrome methyl ester solution (0.3 mL) was added to the assay buffer mixture. Activity was determined at room temperature and the spectrometric measurements were made at λ=475 nm for 20 seconds by monitoring the rate of decolorization of L-dopachrome methyl ester in comparison to a standard solution.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.39, ALogP 3.81, HBA 5, HBD 1, PSA 68.12, QED 0.68
Compound (SMILES): O=C(CNC1(c2ccc(-c3cccc(F)c3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: TZNPVFNZNVKXMU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 524.06, ALogP 6.75, HBA 3, HBD 2, PSA 44.37, QED 0.36
Compound (SMILES): CN1CCN(CCC(=O)NS(=O)(=O)c2ccc(Nc3nc(N)n(C(=O)c4c(F)cccc4F)n3)cc2)CC1
InChIKey: YUCANQKNMKNWJA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 548.58, ALogP 1.01, HBA 11, HBD 3, PSA 155.55, QED 0.37
Compound (SMILES): NCC(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIKey: ILMQREGUORVTSS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 451.42, ALogP 0.33, HBA 10, HBD 4, PSA 175.09, QED 0.41
Compound (SMILES): O=C(CC1CC(c2ccc(O)cc2)=NO1)OC1CCCCC1
InChIKey: MTZMMGKPBKFVFB-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Mus musculus
UniProt: P34884
Assay: Enzyme Assay: MIF tautomerase activity was measured by UV-Visible recording spectrophotometry (SHIMADZU, UV1600U). A fresh stock solution of L-dopachrome methyl ester was prepared at 2.4 mM through oxidation of L-3,4-dihydroxyphenylalanine methyl ester with sodium periodate. 1 μL of MIF solution (800-900 ng/mL) and 1 μL of a DMSO solution with various concentrations of the enzymatic inhibitor were added into a plastic cuvette (10 mm, 1.5 mL) containing 0.7 mL assay buffer (50 mM potassium phosphate, pH 7.2). Then L-dopachrome methyl ester solution (0.3 mL) was added to the assay buffer mixture. Activity was determined at room temperature and the spectrometric measurements were made at λ=475 nm for 20 seconds by monitoring the rate of decolorization of L-dopachrome methyl ester in comparison to a standard solution.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.36, ALogP 3.15, HBA 5, HBD 1, PSA 68.12, QED 0.87
Compound (SMILES): COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
InChIKey: BDUHCSBCVGXTJM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 in human U87MG cells assessed as inhibition of MDM2/p53 protein interaction after 10 mins by quantitative sandwich immuno assay
Measurement: IC50 = 104.5 nM (pChEMBL 6.980000019073486)
Descriptors: MW 581.5, ALogP 5.89, HBA 5, HBD 1, PSA 83.47, QED 0.39
Compound (SMILES): CC(N)C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1
InChIKey: XVFLFMHZTBIKTC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.42, ALogP 4.43, HBA 5, HBD 1, PSA 57.37, QED 0.72
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCCc4ccccc4)ccc3N2)c(O)c2cccnc21
InChIKey: MMSQJHYDMCWCQK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 610.72, ALogP 3.2, HBA 9, HBD 4, PSA 171.85, QED 0.21
Compound (SMILES): COC(=O)NC(C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: OLMPAYQFDVALIH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.44, ALogP 3.82, HBA 6, HBD 1, PSA 69.68, QED 0.82
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(N)(=O)=O)ccc3N2)c(O)c2cccnc21
InChIKey: SKCSOGGZVODZAP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 506.57, ALogP 1.32, HBA 9, HBD 4, PSA 185.84, QED 0.39
Compound (SMILES): O=Cc1cccc(-c2ccc(C3(NCC(=O)Nc4ccc(F)c(Cl)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: YGOFXMYTDHDBAN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 534.08, ALogP 6.42, HBA 4, HBD 2, PSA 61.44, QED 0.33
Compound (SMILES): COCCOCC(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIKey: GNWYRGSZYKTRDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 510.48, ALogP 1.04, HBA 11, HBD 3, PSA 167.53, QED 0.34
Compound (SMILES): O=C(CC1CC(c2ccc(O)cc2)=NO1)OCC1CCCCC1
InChIKey: UFFFPSXGPYDVQV-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Mus musculus
UniProt: P34884
Assay: Enzyme Assay: MIF tautomerase activity was measured by UV-Visible recording spectrophotometry (SHIMADZU, UV1600U). A fresh stock solution of L-dopachrome methyl ester was prepared at 2.4 mM through oxidation of L-3,4-dihydroxyphenylalanine methyl ester with sodium periodate. 1 μL of MIF solution (800-900 ng/mL) and 1 μL of a DMSO solution with various concentrations of the enzymatic inhibitor were added into a plastic cuvette (10 mm, 1.5 mL) containing 0.7 mL assay buffer (50 mM potassium phosphate, pH 7.2). Then L-dopachrome methyl ester solution (0.3 mL) was added to the assay buffer mixture. Activity was determined at room temperature and the spectrometric measurements were made at λ=475 nm for 20 seconds by monitoring the rate of decolorization of L-dopachrome methyl ester in comparison to a standard solution.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.39, ALogP 3.4, HBA 5, HBD 1, PSA 68.12, QED 0.85
Compound (SMILES): CC(O)C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1
InChIKey: MEDCSAIBLDFSTK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.4, ALogP 4.46, HBA 5, HBD 1, PSA 51.58, QED 0.71
Compound (SMILES): NS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3ccccc3n(NC3CCC3)c1=O)=N2
InChIKey: LJLDOPYVVWWDLS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 504.55, ALogP 0.79, HBA 9, HBD 5, PSA 184.98, QED 0.34
Compound (SMILES): CC(C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1)NC(N)=O
InChIKey: BBOJRUNYDZZGNH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.44, ALogP 4.14, HBA 5, HBD 2, PSA 86.47, QED 0.65
Compound (SMILES): O=C(CNC1(c2ccc(-c3ccc(F)cc3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: REFUSBFXTDLFNM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 524.06, ALogP 6.75, HBA 3, HBD 2, PSA 44.37, QED 0.36
Compound (SMILES): O=C(CNC1(c2ccc(-c3ccccc3Cl)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: JSFSSLGRLOSSKW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 540.51, ALogP 7.26, HBA 3, HBD 2, PSA 44.37, QED 0.33
Compound (SMILES): COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIKey: ZHXNIYGJAOPMSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 623.85, ALogP 5.69, HBA 8, HBD 2, PSA 103.87, QED 0.32
Compound (SMILES): CC(C)(C)COC(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIKey: QJZAHLWVHDDSFE-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 291.35, ALogP 2.86, HBA 5, HBD 1, PSA 68.12, QED 0.87
Compound (SMILES): CCN(CC)CC(C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2Cc3ccccc3N2)CC1
InChIKey: OCUATQXDWXBVSN-HVOJNWKLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 608.27, ALogP 5.23, HBA 5, HBD 2, PSA 67.92, QED 0.35
Compound (SMILES): CC(=O)NCC#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: OCTFOYVLLVCAJD-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.41, ALogP 3.21, HBA 5, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): O=C(c1c2ccccc2cc2ccccc12)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1
InChIKey: LDQKDRLEMKIYMC-XMMPIXPASA-N
Target: Acetyl-Coenzyme A carboxylase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q1HEC0
Assay: Inhibition of rat ACC2
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 485.63, ALogP 4.17, HBA 4, HBD 0, PSA 53.09, QED 0.52
Compound (SMILES): CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccccc3)cc2)n1
InChIKey: PQVCEZVKPWHTFF-QFIPXVFZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 480.57, ALogP 3.71, HBA 8, HBD 2, PSA 129.57, QED 0.26
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(C2CCCC2)CC1
InChIKey: GEIBEOSSYAMBAM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 595.11, ALogP 7.7, HBA 4, HBD 1, PSA 59.37, QED 0.3
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(OCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: MAIHPJBPZCPABQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 582.07, ALogP 7.79, HBA 4, HBD 1, PSA 65.36, QED 0.31
Compound (SMILES): O=C(CNC1(c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: VNRGGBQHBMTPMF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 574.06, ALogP 7.63, HBA 3, HBD 2, PSA 44.37, QED 0.29
Compound (SMILES): O=C(CNC1(c2ccc(-c3ccccc3F)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: LONQQIRBANTCGH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 524.06, ALogP 6.75, HBA 3, HBD 2, PSA 44.37, QED 0.36
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnn(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: GBZQYCVJSLHSGD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 3.31, HBA 7, HBD 1, PSA 113.92, QED 0.66
Compound (SMILES): CCC(Sc1nsc(NC(=O)NC)c1C(N)=O)c1ccc(Cl)cc1
InChIKey: HEEKPDWNVFGASY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 384.91, ALogP 3.89, HBA 5, HBD 3, PSA 97.11, QED 0.66
Compound (SMILES): CC[C@@H](Sc1nsc(NC(=O)NC)c1C(N)=O)c1ccc(Cl)cc1
InChIKey: HEEKPDWNVFGASY-SNVBAGLBSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 384.91, ALogP 3.89, HBA 5, HBD 3, PSA 97.11, QED 0.66
Compound (SMILES): CC[C@H](Sc1nsc(NC(=O)NC)c1C(N)=O)c1ccc(Cl)cc1
InChIKey: HEEKPDWNVFGASY-JTQLQIEISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 384.91, ALogP 3.89, HBA 5, HBD 3, PSA 97.11, QED 0.66
Compound (SMILES): O=C(CNC1(c2ccc(-c3ccccc3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: VIWFGXCQKASMCL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 506.07, ALogP 6.61, HBA 3, HBD 2, PSA 44.37, QED 0.38
Compound (SMILES): O=C(CNC1(c2ccc(-c3cccc(Cl)c3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: KLCOZLYYGBILED-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 540.51, ALogP 7.26, HBA 3, HBD 2, PSA 44.37, QED 0.33
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-n1nnc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: GBWZWWMRUGIEDL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 3.31, HBA 7, HBD 1, PSA 113.92, QED 0.66
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1ncc(-c2ccc(OC(C)C)c(C#N)c2)o1
InChIKey: RAOLAYXVJBCRAY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 4.99, HBA 5, HBD 1, PSA 96.35, QED 0.61
Compound (SMILES): NCCCCNC(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIKey: DXZLYCSOKUOUTP-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.35, ALogP 1.13, HBA 5, HBD 3, PSA 96.94, QED 0.66
Compound (SMILES): COC(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIKey: AIXMJTYHQHQJLU-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant His-tagged MIF tautomerase activity (unknown origin) using 4-HPP as substrate
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 235.24, ALogP 1.45, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): CCc1c(C)c2c(c(O)c1C/C=C(\C)CP(=O)(O)O)C(=O)OC2
InChIKey: IIXMTUOKDXAXGR-WEVVVXLNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 340.31, ALogP 2.6, HBA 4, HBD 3, PSA 104.06, QED 0.43
Compound (SMILES): CCN1CCc2ccc(OCCCN3CCCCC3)cc2C1
InChIKey: RBIWQPWBRGMJJX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 302.46, ALogP 3.32, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CN(CC1CCCCC1)CC2
InChIKey: VOXRSAQARRAPOI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 370.58, ALogP 4.88, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): CC(C)n1cnc2ccc3nc(C(=N)NCCN(C)C)sc3c2c1=O
InChIKey: QIYPQJHMRBXGMO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.47, ALogP 2.06, HBA 7, HBD 2, PSA 86.9, QED 0.54
Compound (SMILES): CNC(=O)Nc1snc(SCc2ccc(Cl)cc2)c1C(N)=O
InChIKey: OJNYWHSZTYNGPE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 356.86, ALogP 2.94, HBA 5, HBD 3, PSA 97.11, QED 0.72
Compound (SMILES): CNC(=O)Nc1snc(SC(C)c2ccc(Cl)cc2)c1C(N)=O
InChIKey: ZZRZYNUVVRVWRW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.89, ALogP 3.5, HBA 5, HBD 3, PSA 97.11, QED 0.7
Compound (SMILES): N#Cc1ccc(-c2ccc(C3(NCC(=O)Nc4ccc(F)c(Cl)c4)CCN(C4CCCC4)CC3)cc2)cc1
InChIKey: KMERXLGXPALCEO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 531.08, ALogP 6.48, HBA 4, HBD 2, PSA 68.16, QED 0.37
Compound (SMILES): O=C(CNC1(c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: KQEZVNVONIRPFK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 590.06, ALogP 7.51, HBA 4, HBD 2, PSA 53.6, QED 0.27
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1cc(-c2ccc(OC(C)C)c(C#N)c2)cs1
InChIKey: ZRYFIFNRWJOQDZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.52, ALogP 6.07, HBA 4, HBD 1, PSA 70.32, QED 0.52
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1csc(-c2ccc(OC(C)C)c(C#N)c2)c1
InChIKey: WFLKTQXUFYJPRM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.52, ALogP 6.07, HBA 4, HBD 1, PSA 70.32, QED 0.52
Compound (SMILES): CCOC(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIKey: RTWSFUQCGPKTFP-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Mus musculus
UniProt: P34884
Assay: Enzyme Assay: MIF tautomerase activity was measured by UV-Visible recording spectrophotometry (SHIMADZU, UV1600U). A fresh stock solution of L-dopachrome methyl ester was prepared at 2.4 mM through oxidation of L-3,4-dihydroxyphenylalanine methyl ester with sodium periodate. 1 μL of MIF solution (800-900 ng/mL) and 1 μL of a DMSO solution with various concentrations of the enzymatic inhibitor were added into a plastic cuvette (10 mm, 1.5 mL) containing 0.7 mL assay buffer (50 mM potassium phosphate, pH 7.2). Then L-dopachrome methyl ester solution (0.3 mL) was added to the assay buffer mixture. Activity was determined at room temperature and the spectrometric measurements were made at λ=475 nm for 20 seconds by monitoring the rate of decolorization of L-dopachrome methyl ester in comparison to a standard solution.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 249.27, ALogP 1.84, HBA 5, HBD 1, PSA 68.12, QED 0.83
Compound (SMILES): CCCOC(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIKey: YHVTULFMEFGWIM-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Mus musculus
UniProt: P34884
Assay: Enzyme Assay: MIF tautomerase activity was measured by UV-Visible recording spectrophotometry (SHIMADZU, UV1600U). A fresh stock solution of L-dopachrome methyl ester was prepared at 2.4 mM through oxidation of L-3,4-dihydroxyphenylalanine methyl ester with sodium periodate. 1 μL of MIF solution (800-900 ng/mL) and 1 μL of a DMSO solution with various concentrations of the enzymatic inhibitor were added into a plastic cuvette (10 mm, 1.5 mL) containing 0.7 mL assay buffer (50 mM potassium phosphate, pH 7.2). Then L-dopachrome methyl ester solution (0.3 mL) was added to the assay buffer mixture. Activity was determined at room temperature and the spectrometric measurements were made at λ=475 nm for 20 seconds by monitoring the rate of decolorization of L-dopachrome methyl ester in comparison to a standard solution.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.29, ALogP 2.23, HBA 5, HBD 1, PSA 68.12, QED 0.83
Compound (SMILES): CC(=O)NC(C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1)C1CC1
InChIKey: BWRFNKNUWCJMFA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.47, ALogP 3.99, HBA 5, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CCN(CC(C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2Cc3ccccc3N2)CC1)C(C)=O
InChIKey: XKRMRAGFVNZMRO-HVOJNWKLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 622.25, ALogP 4.76, HBA 5, HBD 2, PSA 84.99, QED 0.38
Compound (SMILES): O=C(CC1Cc2ccccc2N1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C(CN2C(=O)CCC2=O)C2CCCCC2)CC1
InChIKey: FEHBCKMPFWAMEF-RCPMZQIYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 634.22, ALogP 4.04, HBA 6, HBD 2, PSA 102.06, QED 0.38
Compound (SMILES): CCc1c(C)c2c(c(O)c1C/C=C(\C)COCP(=O)(O)O)C(=O)OC2
InChIKey: FXMQYUZSOIGHFH-BJMVGYQFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 370.34, ALogP 2.57, HBA 5, HBD 3, PSA 113.29, QED 0.38
Compound (SMILES): CCc1c(C)c2c(c(O)c1C/C=C(\C)CNCCP(=O)(O)O)C(=O)OC2
InChIKey: BFBLPUNSIFCKOX-VZUCSPMQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 383.38, ALogP 2.19, HBA 5, HBD 4, PSA 116.09, QED 0.24
Compound (SMILES): CC(C)N1CCc2ccc(OCCCN3CCCCC3)cc2CC1
InChIKey: YCKLJVDBGOAMJJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 330.52, ALogP 3.75, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): CC(C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1)N(O)C(N)=O
InChIKey: MCMUCDFOFIZPSA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.44, ALogP 4.24, HBA 6, HBD 2, PSA 97.91, QED 0.38
Compound (SMILES): CN(CC(=O)Nc1cc(Cl)cc(Cl)c1)C1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(C2CCCC2)CC1
InChIKey: WBHGNBSQTQEBFM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 561.56, ALogP 7.34, HBA 4, HBD 1, PSA 59.37, QED 0.33
Compound (SMILES): O=C(CNC1(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: JYXIOKSALYJMSX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 3247 nM (pChEMBL 5.489999771118164)
Descriptors: MW 574.06, ALogP 7.63, HBA 3, HBD 2, PSA 44.37, QED 0.29
Compound (SMILES): COc1cccc(-c2ccc(C3(NCC(=O)Nc4ccc(F)c(Cl)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: JNPUVFZNZDXFQS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 536.09, ALogP 6.62, HBA 4, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OC(C)C)c(C#N)c2)o1
InChIKey: JSXUGDIEQPLAOM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 4.39, HBA 6, HBD 1, PSA 109.24, QED 0.64
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OC(C)C)c(C#N)c2)n1C
InChIKey: RDXPJZVVZBKUFP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 4.13, HBA 6, HBD 1, PSA 101.03, QED 0.64
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nc(-c2ccc(OC(C)C)c(C#N)c2)n[nH]1
InChIKey: NHBYPAOUTOGPSB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 4.12, HBA 5, HBD 2, PSA 111.89, QED 0.63
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(F)c4)CCN(C(=O)OCc4ccccc4)CC3)cc2)c1
InChIKey: XWOZVUBFZUQYOA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 579.65, ALogP 7.59, HBA 4, HBD 1, PSA 82.43, QED 0.23
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(F)c4)CCN(CC4CC4)CC3)cc2)c1
InChIKey: ZUHRVSHVHCVCNK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 499.61, ALogP 6.67, HBA 3, HBD 1, PSA 56.13, QED 0.38
Compound (SMILES): CC(C)OC(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIKey: AVEDXWAYCCIJLX-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 263.29, ALogP 2.23, HBA 5, HBD 1, PSA 68.12, QED 0.85
Compound (SMILES): NC(=O)Nc1snc(SC2CCc3cc(Cl)ccc32)c1C(N)=O
InChIKey: HEBJWJMMXHCUJW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 368.87, ALogP 3.17, HBA 5, HBD 3, PSA 111.1, QED 0.77
Compound (SMILES): CS(=O)(=O)N1CCc2ccc(OCCCN3CCCCC3)cc2CC1
InChIKey: VBUVHVQJWHPRNR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 366.53, ALogP 2.3, HBA 4, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): CN(CC(=O)Nc1ccc(F)c(C(F)(F)F)c1)C1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(C2CCCC2)CC1
InChIKey: MSJFHHISKJEGQB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 578.65, ALogP 7.19, HBA 4, HBD 1, PSA 59.37, QED 0.3
Compound (SMILES): CN(CC(=O)Nc1ccc(F)c(Cl)c1)C1(c2ccc(-c3cccc(C#N)c3)cc2)CCN(C2CCCC2)CC1
InChIKey: MGCFHSVBCSGRPN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 545.1, ALogP 6.82, HBA 4, HBD 1, PSA 59.37, QED 0.35
Compound (SMILES): O=C(CNC1(c2ccc(-c3ccc(Cl)cc3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: XEWTWWFJVGEDOA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 1428 nM (pChEMBL 5.840000152587891)
Descriptors: MW 540.51, ALogP 7.26, HBA 3, HBD 2, PSA 44.37, QED 0.33
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: PYFCPUVKSLJFQH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.52, ALogP 6.07, HBA 4, HBD 1, PSA 70.32, QED 0.52
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)o1
InChIKey: MDBXXGRGDVRCCE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.45, ALogP 5.6, HBA 4, HBD 1, PSA 83.46, QED 0.57
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(F)c4)CCN(C4CCC4)CC3)cc2)c1
InChIKey: LQOOLGDBAONFAP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 499.61, ALogP 6.81, HBA 3, HBD 1, PSA 56.13, QED 0.39
Compound (SMILES): CNC(=O)Nc1snc(SC2CCc3cc(Cl)ccc32)c1C(N)=O
InChIKey: DLMDRALHZSWJSF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 382.9, ALogP 3.43, HBA 5, HBD 3, PSA 97.11, QED 0.75
Compound (SMILES): NC(=O)Nc1snc(SC2CCCc3ccccc32)c1C(N)=O
InChIKey: UWEPEBZEGMXIMW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA kinase
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 348.45, ALogP 2.9, HBA 5, HBD 3, PSA 111.1, QED 0.79
Compound (SMILES): CNC(=O)NC(C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: ZUXJNGHRDCXWNM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.45, ALogP 3.39, HBA 5, HBD 2, PSA 72.48, QED 0.8
Compound (SMILES): CC(=O)N1CCc2ccc(OCCCN3CCCCC3)cc2CC1
InChIKey: GECAJSXILIIQAM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned H3 receptor
Measurement: Ki = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 330.47, ALogP 2.89, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CC(C)N1CCc2ccc(OCCCN3CCCCC3)cc2C1
InChIKey: BXVVIFARYFEXEA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 316.49, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): O=C(CC1CC(c2ccc(O)cc2)=NO1)Oc1ccccc1
InChIKey: AAXRYJXUKOFPON-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Mus musculus
UniProt: P34884
Assay: Enzyme Assay: MIF tautomerase activity was measured by UV-Visible recording spectrophotometry (SHIMADZU, UV1600U). A fresh stock solution of L-dopachrome methyl ester was prepared at 2.4 mM through oxidation of L-3,4-dihydroxyphenylalanine methyl ester with sodium periodate. 1 μL of MIF solution (800-900 ng/mL) and 1 μL of a DMSO solution with various concentrations of the enzymatic inhibitor were added into a plastic cuvette (10 mm, 1.5 mL) containing 0.7 mL assay buffer (50 mM potassium phosphate, pH 7.2). Then L-dopachrome methyl ester solution (0.3 mL) was added to the assay buffer mixture. Activity was determined at room temperature and the spectrometric measurements were made at λ=475 nm for 20 seconds by monitoring the rate of decolorization of L-dopachrome methyl ester in comparison to a standard solution.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.31, ALogP 2.88, HBA 5, HBD 1, PSA 68.12, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)CC2CC(c3ccc(O)cc3)=NO2)cc1
InChIKey: WOLOAMSCBJWWCF-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 4.18, HBA 5, HBD 1, PSA 68.12, QED 0.66
Compound (SMILES): CCCCc1ccc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)nc1
InChIKey: SEGKEJFCRFIMJL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at S1P4 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 4.47, HBA 5, HBD 1, PSA 89.11, QED 0.63
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(OCC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: VVQXSDPLKCPWGQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 548.51, ALogP 7.42, HBA 4, HBD 1, PSA 65.36, QED 0.33
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: LTGPPWQSUYQXOO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 399.89, ALogP 4.65, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): COCCOCCN1C(=O)[C@H](c2ccc(Cl)cc2)N([C@H](C)c2ccc(Cl)cc2N)C(=O)c2cc(I)ccc21
InChIKey: RTYOJEHILRDOMQ-QUGAMOGWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against mutant p53 MDA-MB-231 cell line
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 668.36, ALogP 6.13, HBA 5, HBD 1, PSA 85.1, QED 0.17
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: LVQVVZGJHOKXKB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 383.44, ALogP 4.14, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): O=S(=O)(c1cccc(F)c1)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: GDWBWUCRKAYOMD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 383.44, ALogP 4.14, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: YMCDAGKBVRZKSE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.46, ALogP 3.87, HBA 3, HBD 0, PSA 61.17, QED 0.78
Compound (SMILES): O=S(=O)(c1ccccc1-c1cccc2ccccc12)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: XMDQSAJIVSKCKY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 491.6, ALogP 6.82, HBA 2, HBD 0, PSA 37.38, QED 0.3
Compound (SMILES): CC#Cc1ccc2c(c1)C(=O)N([C@H](C)c1ccc(Cl)cc1N)[C@@H](c1ccc(Cl)cc1)C(=O)N2CCN1CCOCC1
InChIKey: LQZUTIMEANELKZ-DFXYEROKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against mutant p53 MDA-MB-231 cell line
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 591.54, ALogP 5.57, HBA 5, HBD 1, PSA 79.11, QED 0.3
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12CC3CC(CC1C3)C2
InChIKey: AUTFAIZVENWKKX-PIYFJZFMSA-N
Target: Dipeptidyl peptidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY33
Assay: Inhibition of DPP3
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.39, ALogP 1.56, HBA 4, HBD 1, PSA 79.92, QED 0.86
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIKey: LNZXFOJVAULXCD-VFWKQFFXSA-N
Target: Dipeptidyl peptidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY33
Assay: Inhibition of DPP3
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.42, ALogP 1.07, HBA 5, HBD 2, PSA 100.15, QED 0.81
Compound (SMILES): O=C(O)COc1ccc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: KZFVFCHVBDNYPD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 546.46, ALogP 8.1, HBA 3, HBD 1, PSA 55.76, QED 0.23
Compound (SMILES): CC(C)(Oc1ccc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1)C(=O)O
InChIKey: MPDKXLYYEUYUHL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 574.52, ALogP 8.88, HBA 3, HBD 1, PSA 55.76, QED 0.21
Compound (SMILES): Cc1cc(OCc2cc(-c3ccccc3)cc(-c3ccccc3)c2)ccc1OCC(=O)O
InChIKey: UDWOWKJZJXETKQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 424.5, ALogP 6.37, HBA 3, HBD 1, PSA 55.76, QED 0.36
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4ccc(Cl)cc4[nH]3)cc2c1
InChIKey: KIMDGYAOGPHBKP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 23930 nM (pChEMBL 4.619999885559082)
Descriptors: MW 324.77, ALogP 4.54, HBA 2, HBD 2, PSA 57.88, QED 0.54
Compound (SMILES): C=COc1cncc(N2CCNCC2)c1
InChIKey: VBUZMQUXIQZALI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 205.26, ALogP 1.01, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): COc1cc(N2CCNCC2)cnc1Br
InChIKey: CHQFGLQUINKUJZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 272.15, ALogP 1.26, HBA 4, HBD 1, PSA 37.39, QED 0.82
Compound (SMILES): Clc1ncc(N2CCNCC2)cc1Br
InChIKey: SKKUGGANPAFLLZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.56, ALogP 1.91, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Cc1ncc(N2CCNCC2)cc1Cl
InChIKey: HUWNZEJJGRGXTO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 211.7, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): C/C=C\Oc1cncc(N2CCCNCC2)c1
InChIKey: GQUWFILFBVDMRP-WAPJZHGLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 233.31, ALogP 1.79, HBA 4, HBD 1, PSA 37.39, QED 0.81