lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc([C@H]2CCN[C@H](Cc3ccccc3)C2)o[nH]1
InChIKey: LNFPEBXLWIXQLF-QWHCGFSZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to full length Glu-plasminogen in human plasma assessed as inhibition of interaction with fibrin in presence of tPA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 258.32, ALogP 2.05, HBA 3, HBD 2, PSA 58.03, QED 0.89
Compound (SMILES): O=c1cc([C@H]2CCN[C@@H](Cc3ccccc3)C2)o[nH]1
InChIKey: LNFPEBXLWIXQLF-STQMWFEESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to full length Glu-plasminogen in human plasma assessed as inhibition of interaction with fibrin in presence of tPA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 258.32, ALogP 2.05, HBA 3, HBD 2, PSA 58.03, QED 0.89
Compound (SMILES): CC(C)(C)C[C@H]1C[C@@H](c2cc(=O)[nH]o2)CCN1
InChIKey: ORLPPUHANSFJCS-VHSXEESVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to full length Glu-plasminogen in human plasma assessed as inhibition of interaction with fibrin in presence of tPA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 238.33, ALogP 2.24, HBA 3, HBD 2, PSA 58.03, QED 0.83
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3cccc4c3OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: DALSSRBLGSHFQN-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.57, ALogP 6.53, HBA 3, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)N(C(=O)Nc3ccccc3)CCO4)cc2)CC1
InChIKey: XNHBCSVQYWMKRG-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.57, ALogP 6.53, HBA 3, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3cnc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: WMJIXCOMDRUNPL-MXVIHJGJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.56, ALogP 5.93, HBA 4, HBD 2, PSA 91.76, QED 0.48
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(n3)OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: SDCUHXDTXXRZJY-MXVIHJGJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 471.56, ALogP 5.93, HBA 4, HBD 2, PSA 91.76, QED 0.48
Compound (SMILES): CC1COc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc2N1C(=O)Nc1ccccc1
InChIKey: RJTJZLCAWKHIJO-JTKSQVOZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 484.6, ALogP 6.92, HBA 3, HBD 2, PSA 78.87, QED 0.41
Compound (SMILES): CC1Oc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc2N(C(=O)Nc2ccccc2)C1=O
InChIKey: FECOMPJHIVPWHW-XPUGBJAQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.58, ALogP 6.45, HBA 4, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): CC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2O1
InChIKey: NJUONLYAPKDMEZ-JTKSQVOZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 484.6, ALogP 6.92, HBA 3, HBD 2, PSA 78.87, QED 0.41
Compound (SMILES): C[C@@H]1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2O1
InChIKey: NJUONLYAPKDMEZ-YPAWHYETSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.6, ALogP 6.92, HBA 3, HBD 2, PSA 78.87, QED 0.41
Compound (SMILES): C[C@H]1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2O1
InChIKey: NJUONLYAPKDMEZ-FKBYEOEOSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 484.6, ALogP 6.92, HBA 3, HBD 2, PSA 78.87, QED 0.41
Compound (SMILES): CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2O1
InChIKey: CKVMEIJEGPQYJI-INCBEPGWSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 498.62, ALogP 7.31, HBA 3, HBD 2, PSA 78.87, QED 0.37
Compound (SMILES): CCCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2O1
InChIKey: LJQZGCMBQLQURX-BWZATIJHSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 512.65, ALogP 7.7, HBA 3, HBD 2, PSA 78.87, QED 0.34
Compound (SMILES): CC(C)C1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2O1
InChIKey: NUAITEJJHVVYDA-BTWCTINZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 512.65, ALogP 7.56, HBA 3, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Cc3ccccc3)cc2)CC1
InChIKey: YJIYGWCDPSNCBF-YHBQERECSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 469.58, ALogP 6.07, HBA 3, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: CGSGVAJAZHPRKW-AFARHQOCSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.64, ALogP 5.83, HBA 4, HBD 1, PSA 83.91, QED 0.44
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4c3nc4ccccc4o3)cc2)CC1
InChIKey: SIKGBQSGSOEPGB-MXVIHJGJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.55, ALogP 6.77, HBA 5, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)CC1
InChIKey: CMODDFLJJAGBRI-WGSAOQKQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 556.56, ALogP 7.69, HBA 3, HBD 2, PSA 78.87, QED 0.32
Compound (SMILES): CCOc1ccc(NC(=O)N2CCOc3cc(-c4ccc([C@H]5CC[C@H](CC(=O)O)CC5)cc4)ccc32)cc1
InChIKey: ZVEHIMDEMHLHHY-HZCBDIJESA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 514.62, ALogP 6.93, HBA 4, HBD 2, PSA 88.1, QED 0.36
Compound (SMILES): CCc1ccccc1NC(=O)N1CCOc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21
InChIKey: FMKKAIFLCZQZCC-AFARHQOCSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 498.62, ALogP 7.1, HBA 3, HBD 2, PSA 78.87, QED 0.38
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3C(F)(F)F)cc2)CC1
InChIKey: BVMLOBBNONPIAV-MXVIHJGJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 538.57, ALogP 7.55, HBA 3, HBD 2, PSA 78.87, QED 0.35
Compound (SMILES): CC(C)c1ccccc1NC(=O)N1CCOc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21
InChIKey: QQHQGTVGKYVFJT-YHBQERECSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 512.65, ALogP 7.66, HBA 3, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cc2)CC1
InChIKey: ITEHKXYSOFECGJ-WGSAOQKQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 556.56, ALogP 7.69, HBA 3, HBD 2, PSA 78.87, QED 0.32
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3C(=O)O)cc2)CC1
InChIKey: YMJBMVLHARZAQI-MXVIHJGJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.58, ALogP 6.23, HBA 4, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): Nc1ccccc1NC(=O)N1CCOc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21
InChIKey: FWDYUZARYCUJFL-MXVIHJGJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 485.58, ALogP 6.12, HBA 4, HBD 3, PSA 104.89, QED 0.38
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)NCc3ccccc3)cc2)CC1
InChIKey: SBQZMLOHJIAOOP-AFARHQOCSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 484.6, ALogP 6.21, HBA 3, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)NCCCCc3ccccc3)cc2)CC1
InChIKey: DZVSFDYALKWTCF-DIVCQZSQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 526.68, ALogP 7.03, HBA 3, HBD 2, PSA 78.87, QED 0.29
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)NC3CCCCC3)cc2)CC1
InChIKey: HZBQBOIKOONPMH-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 476.62, ALogP 6.34, HBA 3, HBD 2, PSA 78.87, QED 0.53
Compound (SMILES): CCCCCCCNC(=O)N1CCOc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21
InChIKey: NGNUMTIXMPRBAL-YHBQERECSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 492.66, ALogP 6.98, HBA 3, HBD 2, PSA 78.87, QED 0.35
Compound (SMILES): CC(C(=O)O)[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: DTPLMXBHQILBDN-JTKSQVOZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 484.6, ALogP 6.78, HBA 3, HBD 2, PSA 78.87, QED 0.42
Compound (SMILES): O=C(C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1)NO
InChIKey: IMWUXYHHIFSDGX-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 485.58, ALogP 5.95, HBA 4, HBD 3, PSA 90.9, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1)N1CCOc2cc(-c3ccc([C@H]4CC[C@H](Cc5nnn[nH]5)CC4)cc3)ccc21
InChIKey: BDFNWCJWLVVMQD-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 494.6, ALogP 5.81, HBA 5, HBD 2, PSA 96.03, QED 0.36
Compound (SMILES): CS(=O)(=O)NC(=O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: PQJJLSFCANBFSI-HZCBDIJESA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 547.68, ALogP 5.52, HBA 5, HBD 2, PSA 104.81, QED 0.42
Compound (SMILES): O=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc3c(c2)OCCN3C(=O)Nc2ccccc2)cc1
InChIKey: SADJVSZBLBNJOK-DHIUTWEWSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 470.53, ALogP 5.47, HBA 4, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: BNMAWKODXGBMCG-OYRHEFFESA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 470.57, ALogP 6.53, HBA 3, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OC[C@H]4C[C@@H]4C(=O)O)nc3)cc2O1
InChIKey: DSCRPKKTYZZEQD-QOMKKIOMSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 473.53, ALogP 5.06, HBA 5, HBD 2, PSA 100.99, QED 0.5
Compound (SMILES): CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC4(C(=O)O)CC4)nc3)cc2O1
InChIKey: URLWXGOPNVDEJP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 473.53, ALogP 5.2, HBA 5, HBD 2, PSA 100.99, QED 0.49
Compound (SMILES): CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC4(C(=O)O)CCC4)nc3)cc2O1
InChIKey: YARYTHZZFFJHJX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 487.56, ALogP 5.59, HBA 5, HBD 2, PSA 100.99, QED 0.45
Compound (SMILES): CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2O1
InChIKey: AQCJSILNHNZZTF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 475.55, ALogP 5.45, HBA 5, HBD 2, PSA 100.99, QED 0.47
Compound (SMILES): CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3cnc(OCC(C)(C)C(=O)O)nc3)cc2O1
InChIKey: LTZNOFGRHIPDCT-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 476.53, ALogP 4.84, HBA 6, HBD 2, PSA 113.88, QED 0.5
Compound (SMILES): CCc1ccccc1NC(=O)N1CC(C)Oc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21
InChIKey: PUQLADUSPHHAJY-WDDOAMHJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 512.65, ALogP 7.48, HBA 3, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): CCc1ccccc1NC(=O)N1C[C@H](C)Oc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21
InChIKey: PUQLADUSPHHAJY-FIXSFTCYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 512.65, ALogP 7.48, HBA 3, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): CCc1ccccc1NC(=O)N1C[C@@H](C)Oc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21
InChIKey: PUQLADUSPHHAJY-CQOQZXRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of D2 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.65, ALogP 7.48, HBA 3, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): Cc1nc(-c2ccccc2)c(C)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIKey: UMDVVTSUJFCJFN-SANMLTNESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Apparent binding affinity to Trx-His-tagged HIV integrase
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.56, ALogP 6.3, HBA 4, HBD 1, PSA 68.65, QED 0.5
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2C)cc1
InChIKey: MODVORZURPOLGV-NDEPHWFRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.04, ALogP 7.9, HBA 5, HBD 1, PSA 85.45, QED 0.28
Compound (SMILES): Clc1ccc(Sc2c[nH]nc2-c2ccc3c(c2)OCCO3)cc1
InChIKey: ZYGYGZWDRYFARC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH lysate using AMCAA as substrate by fluorescence assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 344.82, ALogP 4.65, HBA 4, HBD 1, PSA 47.14, QED 0.75
Compound (SMILES): Clc1ccc(Sc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)cc1
InChIKey: IKQQULCSHLUYPQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH lysate using AMCAA as substrate by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 420.92, ALogP 6.12, HBA 5, HBD 0, PSA 36.28, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)cc1
InChIKey: NYBOJRFENCLMIM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH lysate using AMCAA as substrate by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.97, ALogP 5.89, HBA 5, HBD 0, PSA 51.96, QED 0.37
Compound (SMILES): Clc1ccc(Sc2cn(-c3cccnc3)nc2-c2ccc(-c3ncon3)cc2)cc1
InChIKey: DMWASDIKEOIMDD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH lysate using AMCAA as substrate by fluorescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 431.91, ALogP 5.79, HBA 7, HBD 0, PSA 69.63, QED 0.35
Compound (SMILES): CC(C)(O)c1cnc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)cn1
InChIKey: SITUIEYOPZHJJE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH lysate using AMCAA as substrate by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 440.93, ALogP 5.5, HBA 6, HBD 1, PSA 63.83, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccccc3)oc2Sc2ccc(Cl)cc2)cc1
InChIKey: IYHPYFQXHPCAJW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH lysate using AMCAA as substrate by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.96, ALogP 6.22, HBA 5, HBD 0, PSA 60.17, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIKey: MKBBGPWJTNSQAC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH lysate using AMCAA as substrate by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 460.94, ALogP 5.75, HBA 6, HBD 0, PSA 73.06, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)CCn1ccc2ncccc2c1=O)B(O)O
InChIKey: QVWSMLJHGXOLAN-AWEZNQCLSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of 20S proteasome in human erythrocytes using Z-Leu-Leu-Glu-AMC as substrate by fluorescence assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 331.18
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2ccccc2c1=O)B(O)O
InChIKey: BHKPXJXKNJTTJH-AWEZNQCLSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of 20S proteasome in human erythrocytes using Z-Leu-Leu-Glu-AMC as substrate by fluorescence assay
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 316.17
Compound (SMILES): CC(C)C[C@H](NC(=O)CCn1ccc2ccccc2c1=O)B(O)O
InChIKey: QCKLWTRAVKQTPI-HNNXBMFYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of 20S proteasome in human erythrocytes using Z-Leu-Leu-Glu-AMC as substrate by fluorescence assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 330.19
Compound (SMILES): COc1cc2ccn(CCC(=O)N[C@@H](CC(C)C)B(O)O)c(=O)c2cc1OC
InChIKey: QENHYISPYZEJBW-KRWDZBQOSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of 20S proteasome in human erythrocytes using Z-Leu-Leu-Glu-AMC as substrate by fluorescence assay
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.25
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2ccc(Br)cc2c1=O)B(O)O
InChIKey: NMDMIYLRVMRXMM-AWEZNQCLSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of 20S proteasome in human erythrocytes using Z-Leu-Leu-Glu-AMC as substrate by fluorescence assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 395.06
Compound (SMILES): CC(C)C[C@H](NC(=O)CCn1ccc2ccc(Br)cc2c1=O)B(O)O
InChIKey: WREIZYPEAUQVDU-HNNXBMFYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of 20S proteasome in human erythrocytes using Z-Leu-Leu-Glu-AMC as substrate by fluorescence assay
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 409.09
Compound (SMILES): CC(C)CCNC(=O)Cn1ccc2ccc(Br)cc2c1=O
InChIKey: YQYSOQQQHUHRHC-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of chymotrypsin-like activity of human 20s immuno proteasome beta1i subunit assessed as substrate hydrolysis using Ac-Pro-Ala-Leu-AMC as flurogenic substrate at 0.004 mg/ml measured for 10 mins by fluorescence assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 351.24, ALogP 2.93, HBA 3, HBD 1, PSA 51.1, QED 0.9
Compound (SMILES): Cc1cccc2nc(C(=O)N[C@H]3CC[C@@H](NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6CCC(N7CCCC7)CC6)cc5)c4)CC3)cn12
InChIKey: MPZREFQMQSSBPR-HJWAMQHWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 729.9, ALogP 7.17, HBA 8, HBD 2, PSA 104.1, QED 0.16
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)N[C@H]4CC[C@@H](NC(=O)c5cc6ccccn6n5)CC4)c3)cc2)C[C@H](C)N1
InChIKey: IWFKTDGQARWPEC-MAYPULDCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 675.81, ALogP 5.98, HBA 8, HBD 3, PSA 112.89, QED 0.18
Compound (SMILES): Cc1cccc2nc(C(=O)N[C@H]3CC[C@@H](NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6C[C@@H](C)N[C@@H](C)C6)cc5)c4)CC3)cn12
InChIKey: QRGFWLQABJUBCF-FLSDQSJTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 689.84, ALogP 6.29, HBA 8, HBD 3, PSA 112.89, QED 0.17
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCCN5C[C@@H](C)N[C@@H](C)C5)cc4)c3)CC2)nn1C
InChIKey: BOLHCUZVJPHIDF-FLSDQSJTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 681.86, ALogP 5.81, HBA 8, HBD 3, PSA 113.41, QED 0.18
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCN5CCC(N6CCCC6)CC5)cc4)c3)CC2)nn1C
InChIKey: UCFLPCZZROQSNW-AQOUDTPCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 707.89, ALogP 6.3, HBA 8, HBD 2, PSA 104.62, QED 0.19
Compound (SMILES): Cc1csc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4CN4CCOCC4)c3)CC2)n1
InChIKey: BIEGUOUGXUGXQL-IDXOVHGGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 755.96, ALogP 5.93, HBA 10, HBD 3, PSA 120.95, QED 0.17
Compound (SMILES): Cc1ccc(O)c(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4CN4CCOCC4)c3)CC2)c1
InChIKey: JHTLYFBBYQROBV-DZHYTCOUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 764.94, ALogP 6.18, HBA 9, HBD 4, PSA 128.29, QED 0.14
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C(C)c3ccccc3)CC2)nc1C
InChIKey: NYKDGMAQHBPJEP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity P2Y12 receptor in human blood assessed as inhibition of ADP-induced platelet aggregation measured as residual platelet count after 5 mins by flow cytometric analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 482.61, ALogP 3.67, HBA 7, HBD 1, PSA 120.23, QED 0.57
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C3(c4ccccc4)CC3)CC2)nc1C
InChIKey: NKCDYNRFOWEPIB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity P2Y12 receptor in human blood assessed as inhibition of ADP-induced platelet aggregation measured as residual platelet count after 5 mins by flow cytometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.62, ALogP 3.6, HBA 7, HBD 1, PSA 120.23, QED 0.56
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C3(c4ccccc4)CC3)CC2)nc1SC
InChIKey: UZMXCMBPCJXJOD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]AZ11931285 from human P2Y12 receptor expressed in CHOK1 cell membrane after 60 seconds
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 526.68, ALogP 4.01, HBA 8, HBD 1, PSA 120.23, QED 0.38
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)CC2)nc1C
InChIKey: WRIBCZHOWSHAQP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity P2Y12 receptor in human blood assessed as inhibition of ADP-induced platelet aggregation measured as residual platelet count after 5 mins by flow cytometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 504.56, ALogP 3.39, HBA 7, HBD 1, PSA 120.23, QED 0.55
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1SC
InChIKey: HTLSHVIBVRTDJO-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity P2Y12 receptor in human blood assessed as inhibition of ADP-induced platelet aggregation measured as residual platelet count after 5 mins by flow cytometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 500.65, ALogP 3.52, HBA 8, HBD 1, PSA 120.23, QED 0.41
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)CC2)nc1C
InChIKey: ASNANLLWWPHWLI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity P2Y12 receptor in human blood assessed as inhibition of ADP-induced platelet aggregation measured as residual platelet count after 5 mins by flow cytometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 482.61, ALogP 3.42, HBA 7, HBD 1, PSA 120.23, QED 0.57
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)CC2)nc1C
InChIKey: AIEZQZWTYKTYFP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity P2Y12 receptor in human blood assessed as inhibition of ADP-induced platelet aggregation measured as residual platelet count after 5 mins by flow cytometric analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 503.02, ALogP 3.76, HBA 7, HBD 1, PSA 120.23, QED 0.55
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CF
InChIKey: OWQNXYKCLLYXRL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity P2Y12 receptor in human blood assessed as inhibition of ADP-induced platelet aggregation measured as residual platelet count after 5 mins by flow cytometric analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.57, ALogP 3.27, HBA 7, HBD 1, PSA 120.23, QED 0.54
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C(F)F
InChIKey: NMNRBHBBEHCKPN-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity P2Y12 receptor in human blood assessed as inhibition of ADP-induced platelet aggregation measured as residual platelet count after 5 mins by flow cytometric analysis
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 504.56, ALogP 3.74, HBA 7, HBD 1, PSA 120.23, QED 0.52
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1OC
InChIKey: MBOJSAPYFOVGAC-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity P2Y12 receptor in human blood assessed as inhibition of ADP-induced platelet aggregation measured as residual platelet count after 5 mins by flow cytometric analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 484.58, ALogP 2.81, HBA 8, HBD 1, PSA 129.46, QED 0.54
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CCC
InChIKey: XEJKJRFUFIJWBT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of ADP-induced [35S]GTPgammaS binding after 45 mins by scintillation counting analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 496.63, ALogP 3.75, HBA 7, HBD 1, PSA 120.23, QED 0.5
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C
InChIKey: KJISXCXUAKYGDC-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity P2Y12 receptor in human blood assessed as inhibition of ADP-induced platelet aggregation measured as residual platelet count after 5 mins by flow cytometric analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 468.58, ALogP 3.11, HBA 7, HBD 1, PSA 120.23, QED 0.59
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: PNEWYJAVBOHPBV-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 414.82, ALogP 4.12, HBA 4, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCN(c2ccccn2)CC1
InChIKey: NNQYGHMBDVJEOJ-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.82, ALogP 3.1, HBA 4, HBD 1, PSA 57.7, QED 0.93
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCN(c2ccccc2Cl)CC1
InChIKey: WACXILJDTLIUQQ-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 380.28, ALogP 4.36, HBA 3, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: NNLDXWUFIKYMAP-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 413.83, ALogP 4.72, HBA 3, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
InChIKey: HXXFECZOTCLGQT-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 443.96, ALogP 4.2, HBA 6, HBD 1, PSA 70.59, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCN(Cc2c(Cl)cccc2Cl)CC1
InChIKey: KKXYJOKHEMJIPY-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 428.75, ALogP 5.01, HBA 3, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): FC(F)(F)c1cccc(CN2CCN(c3ncccc3C(F)(F)F)CC2)c1
InChIKey: RJKILFJPMFZSEA-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.34, ALogP 4.44, HBA 3, HBD 0, PSA 19.37, QED 0.72
Compound (SMILES): FC(F)(F)c1cccc(CN2CCN(c3ncnc4sc5c(c34)CCC5)CC2)c1
InChIKey: BBLIMOBJCIHGMR-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 418.49, ALogP 4.52, HBA 5, HBD 0, PSA 32.26, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1C(F)(F)F)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
InChIKey: XMIMIFRXLOGETC-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 446.5, ALogP 4.09, HBA 5, HBD 0, PSA 49.33, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1C(F)(F)F)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: LOFVXWLOOPZBFS-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.35, ALogP 4.01, HBA 3, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1C
InChIKey: OZDUZNWBQHEMEU-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 428.84, ALogP 4.51, HBA 4, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): COc1ccc(Cl)cc1C(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)C(C)C1
InChIKey: GDNKBQYGUYABJG-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of human recombinant RBP4-transthyretin interaction by FRET analysis
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 442.97, ALogP 4.19, HBA 6, HBD 0, PSA 58.56, QED 0.61
Compound (SMILES): CN1C(=O)OC2(CCN(CC[C@@H](C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.Cl
InChIKey: GFZROQDSTNHYON-UGYRHGBJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 684.64, ALogP 5.33, HBA 6, HBD 2, PSA 108.21, QED 0.28
Compound (SMILES): CN1C(=O)OC2(CCN(CC[C@H](C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.Cl
InChIKey: GFZROQDSTNHYON-NQRKHCKNSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 684.64, ALogP 5.33, HBA 6, HBD 2, PSA 108.21, QED 0.28
Compound (SMILES): CN1C(=O)OC2(CCN(CCC[C@@H](C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.Cl
InChIKey: ZXYZSJNZXHJXGN-YYKDGAFASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 698.67, ALogP 5.72, HBA 6, HBD 2, PSA 108.21, QED 0.25
Compound (SMILES): CN1C(=O)OC2(CCN(CCC[C@H](C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.Cl
InChIKey: ZXYZSJNZXHJXGN-FHOPPDQQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 698.67, ALogP 5.72, HBA 6, HBD 2, PSA 108.21, QED 0.25
Compound (SMILES): CN1C(=O)OC2(CCN(CC[C@@H](C(=O)N(C)[C@H](C(=O)NCCN)c3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.Cl
InChIKey: MAPIZDJAOZBEQV-ASBGCZSISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 670.61, ALogP 5.46, HBA 6, HBD 2, PSA 108.21, QED 0.3
Compound (SMILES): CN1C(=O)OC2(CCN(CC[C@@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.Cl
InChIKey: DTQUQQKXRLIXAV-DVPATIJRSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 684.64, ALogP 5.16, HBA 6, HBD 3, PSA 117, QED 0.26
Compound (SMILES): CN1C(=O)OC2(CCN(CC[C@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.Cl
InChIKey: DTQUQQKXRLIXAV-OJYUPXFASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 684.64, ALogP 5.16, HBA 6, HBD 3, PSA 117, QED 0.26
Compound (SMILES): CN1C(=O)OC2(CCN(CC[C@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.Cl
InChIKey: DTQUQQKXRLIXAV-MBHJPFBNSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 684.64, ALogP 5.16, HBA 6, HBD 3, PSA 117, QED 0.26
Compound (SMILES): CN1C(=O)OC2(CCN(CC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.Cl
InChIKey: DTQUQQKXRLIXAV-WQQDEEPCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 684.64, ALogP 5.16, HBA 6, HBD 3, PSA 117, QED 0.26
Compound (SMILES): CN1C(=O)OC2(CCN(CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCN)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.O=C(O)C(F)(F)F
InChIKey: SIKLDCLWWFQVPB-VFRLIFGCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 698.67, ALogP 5.55, HBA 6, HBD 3, PSA 117, QED 0.23
Compound (SMILES): CN1C(=O)OC2(CCN(CC[C@@](C)(C(=O)N[C@H](C(=O)NCCN)c3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.Cl
InChIKey: AAOQXJXMHFUVEW-PSDCGHEKSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 670.61, ALogP 5.29, HBA 6, HBD 3, PSA 117, QED 0.27
Compound (SMILES): CN1C(=O)OC2(CCN(CCC[C@@](C)(C(=O)N[C@H](C(=O)NCCN)c3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.O=C(O)C(F)(F)F
InChIKey: ILNKXLDEGWOZEM-JYMGWXSCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 684.64, ALogP 5.68, HBA 6, HBD 3, PSA 117, QED 0.24
Compound (SMILES): CNCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@](C)(CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc12)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: HNKBZHVHLLZTPI-VFRLIFGCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 698.67, ALogP 5.42, HBA 6, HBD 3, PSA 103.01, QED 0.22
Compound (SMILES): CN(C)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@](C)(CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc12)c1ccc(Cl)c(Cl)c1
InChIKey: FNRNSHYJPSMLNY-RRTCDKLQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 712.69, ALogP 5.76, HBA 6, HBD 2, PSA 94.22, QED 0.25
Compound (SMILES): CN(C)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@](C)(CCCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc12)c1ccc(Cl)c(Cl)c1
InChIKey: XMPTXHOOQJHYLU-WECIHKQLSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 726.72, ALogP 6.15, HBA 6, HBD 2, PSA 94.22, QED 0.22