lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NC(C)C)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: IDXPJQIRPCXAEL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 599.76, ALogP 6.56, HBA 7, HBD 2, PSA 119.12, QED 0.19
Compound (SMILES): Cn1cnc(S(=O)(=O)n2ncc3c2CN([C@H]2CO[C@H](c4cc(F)ccc4F)[C@@H](N)C2)C3)c1
InChIKey: XDHIASBVSHJROH-CFLQYTFWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 464.5, ALogP 1.3, HBA 9, HBD 1, PSA 108.27, QED 0.62
Compound (SMILES): Cn1cnc(S(=O)(=O)n2cc3c(n2)CN([C@H]2CO[C@H](c4cc(F)ccc4F)[C@@H](N)C2)C3)c1
InChIKey: KCJYWQHVMNKDHV-CFLQYTFWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 464.5, ALogP 1.3, HBA 9, HBD 1, PSA 108.27, QED 0.62
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)c4ccccc4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: UGORTBWJNCRXTF-QGCDCVKKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.51, ALogP 2.57, HBA 7, HBD 1, PSA 90.45, QED 0.64
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)c4cccc(C(F)(F)F)c4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: HECNNSAYFGDCAE-QGCDCVKKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 528.5, ALogP 3.59, HBA 7, HBD 1, PSA 90.45, QED 0.52
Compound (SMILES): CCC(=O)Nc1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: QALWBJBQCBFJMD-DJCROIMJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.42, ALogP 2.21, HBA 5, HBD 3, PSA 96.27, QED 0.74
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3[nH]nc(NC(=O)C4CC4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: WJAFKNCIAPNTJW-PZPSRYQVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.43, ALogP 2.21, HBA 5, HBD 3, PSA 96.27, QED 0.73
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3[nH]nc(NC(=O)c4nccs4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: GFCFPPBBZUPLGE-XQAQDONZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 446.48, ALogP 2.57, HBA 7, HBD 3, PSA 109.16, QED 0.57
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3[nH]nc(NC(=O)c4ccncc4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: BCAOJNODGOSWNT-HEFCMCLBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.45, ALogP 2.51, HBA 6, HBD 3, PSA 109.16, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: CJFIHMQQAXBOQU-FUEDEBDSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.45, ALogP 1.23, HBA 6, HBD 3, PSA 113.34, QED 0.69
Compound (SMILES): CCS(=O)(=O)Nc1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: JBSSUNQRJYADJR-XQAQDONZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 427.48, ALogP 1.62, HBA 6, HBD 3, PSA 113.34, QED 0.67
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3[nH]nc(NS(=O)(=O)CC(F)(F)F)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: NDTBETBUNMGIEA-FUEDEBDSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.45, ALogP 2.17, HBA 6, HBD 3, PSA 113.34, QED 0.56
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3[nH]nc(NS(=O)(=O)C4CC4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: MTWMNXHWLLADAU-DPZKZMLUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.49, ALogP 1.77, HBA 6, HBD 3, PSA 113.34, QED 0.65
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3[nH]nc(NS(=O)(=O)Cc4ccncc4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: OHDVTPZUIWTUEC-MFMILTCTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 490.54, ALogP 2.2, HBA 7, HBD 3, PSA 126.23, QED 0.48
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3[nH]nc(NS(=O)(=O)c4c[nH]cn4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: OBFQSMGSTYZEFW-DJCROIMJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 465.49, ALogP 1.38, HBA 7, HBD 4, PSA 142.02, QED 0.45
Compound (SMILES): CS(=O)(=O)c1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: HROYAMOEBRTOCA-FUEDEBDSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.44, ALogP 1.26, HBA 6, HBD 2, PSA 101.31, QED 0.81
Compound (SMILES): CC(C)S(=O)(=O)c1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: RDGCBPAICNFQFK-PZPSRYQVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.49, ALogP 2.04, HBA 6, HBD 2, PSA 101.31, QED 0.78
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3[nH]nc(S(=O)(=O)c4ccccc4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: JLYGGWGXGVTQHE-XWRIVVANSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 460.51, ALogP 2.69, HBA 6, HBD 2, PSA 101.31, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(C2=NN(c3ccc(C(=O)O)cc3)C(c3ccccc3)C2)cc1
InChIKey: LBERFMPVPIOEOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 preincubated for 2 mins prior to arachidonic acid addition by enzyme immuno assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 420.49, ALogP 4.14, HBA 5, HBD 1, PSA 87.04, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(C2=NN(c3ccc(C(=O)O)cc3)C(c3ccc(F)cc3)C2)cc1
InChIKey: PQAATVVBUPKUAT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 preincubated for 2 mins prior to arachidonic acid addition by enzyme immuno assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.48, ALogP 4.28, HBA 5, HBD 1, PSA 87.04, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C2=NN(c3ccc(C(=O)O)cc3)C(c3ccc(Cl)cc3)C2)cc1
InChIKey: GSLJTJZKENCVDG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 preincubated for 2 mins prior to arachidonic acid addition by enzyme immuno assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.94, ALogP 4.8, HBA 5, HBD 1, PSA 87.04, QED 0.6
Compound (SMILES): COc1cccc(C2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(C(=O)O)cc2)c1
InChIKey: NFAOTHFCMQTMIR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 preincubated for 2 mins prior to arachidonic acid addition by enzyme immuno assay
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 450.52, ALogP 4.15, HBA 6, HBD 1, PSA 96.27, QED 0.61
Compound (SMILES): COc1ccc(C2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(C(=O)O)cc2)cc1
InChIKey: NIGPWMZMRKTFGZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 preincubated for 2 mins prior to arachidonic acid addition by enzyme immuno assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 450.52, ALogP 4.15, HBA 6, HBD 1, PSA 96.27, QED 0.61
Compound (SMILES): COc1ccc(C2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(C(=O)O)cc2)cc1OC
InChIKey: KNJMCAIRHOTPDF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 preincubated for 2 mins prior to arachidonic acid addition by enzyme immuno assay
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 480.54, ALogP 4.16, HBA 7, HBD 1, PSA 105.5, QED 0.54
Compound (SMILES): COc1cc(C2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(C(=O)O)cc2)cc(OC)c1OC
InChIKey: MOEZJNXQRZNQEM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 preincubated for 2 mins prior to arachidonic acid addition by enzyme immuno assay
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 510.57, ALogP 4.17, HBA 8, HBD 1, PSA 114.73, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(C2=NN(c3ccc(C(=O)O)cc3)C(c3cccs3)C2)cc1
InChIKey: HBAGLSYEHMCWDL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 preincubated for 2 mins prior to arachidonic acid addition by enzyme immuno assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 426.52, ALogP 4.21, HBA 6, HBD 1, PSA 87.04, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccccc3)C2)cc1
InChIKey: MSIUEGZCHSPMEQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 preincubated for 2 mins prior to arachidonic acid addition by enzyme immuno assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 455.56, ALogP 3.09, HBA 6, HBD 1, PSA 109.9, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(F)cc3)C2)cc1
InChIKey: RAQJKKKEBDFPGW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 preincubated for 2 mins prior to arachidonic acid addition by enzyme immuno assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 473.55, ALogP 3.23, HBA 6, HBD 1, PSA 109.9, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(Cl)cc3)C2)cc1
InChIKey: CRLDDGZPTMXLTR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 preincubated for 2 mins prior to arachidonic acid addition by enzyme immuno assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 490.01, ALogP 3.75, HBA 6, HBD 1, PSA 109.9, QED 0.59
Compound (SMILES): COc1cccc(C2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: ZHMOINGVJXOCSX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 preincubated for 2 mins prior to arachidonic acid addition by enzyme immuno assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 485.59, ALogP 3.1, HBA 7, HBD 1, PSA 119.13, QED 0.57
Compound (SMILES): COc1ccc(C2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DJISGNTZXRNEQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 preincubated for 2 mins prior to arachidonic acid addition by enzyme immuno assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 485.59, ALogP 3.1, HBA 7, HBD 1, PSA 119.13, QED 0.57
Compound (SMILES): COc1ccc(C2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: SOTJQPUQQBYVMB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 preincubated for 2 mins prior to arachidonic acid addition by enzyme immuno assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 515.61, ALogP 3.11, HBA 8, HBD 1, PSA 128.36, QED 0.51
Compound (SMILES): COc1cc(C2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: XSQBLACEIGJREX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 preincubated for 2 mins prior to arachidonic acid addition by enzyme immuno assay
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 545.64, ALogP 3.12, HBA 9, HBD 1, PSA 137.59, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccs3)C2)cc1
InChIKey: XAZVLDMIWJGFDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 preincubated for 2 mins prior to arachidonic acid addition by enzyme immuno assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 461.59, ALogP 3.15, HBA 7, HBD 1, PSA 109.9, QED 0.63
Compound (SMILES): COc1ccc2c(c1C(C)N1CCNCC1)O/C(=C\c1n[nH]c3ncccc13)C2=O
InChIKey: YMZURUFTCLYPGO-PDGQHHTCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by electrophoretic mobility shift assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 405.46, ALogP 2.55, HBA 7, HBD 2, PSA 92.37, QED 0.64
Compound (SMILES): CCCCNC(=O)c1cc(C)c2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)Nc4onc(C)c4C)cc3)c2c1
InChIKey: DRGUVRDBFPDYLQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 613.78, ALogP 6.95, HBA 7, HBD 2, PSA 119.12, QED 0.15
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)Nc3ccccc3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: LOQUVMNOTIXNAQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 633.77, ALogP 7.67, HBA 7, HBD 2, PSA 119.12, QED 0.16
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)Nc3ccccc3OC)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: PTWFHEZPRLYXKX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 663.8, ALogP 7.68, HBA 8, HBD 2, PSA 128.35, QED 0.15
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: GVIAAZGPMZKJBY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 647.8, ALogP 7.35, HBA 7, HBD 2, PSA 119.12, QED 0.15
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccccc3OC)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: ZWURYYOIIRVSAP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 677.83, ALogP 7.36, HBA 8, HBD 2, PSA 128.35, QED 0.14
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3cccc(OC)c3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: BXLBQHJYUPJUAV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 677.83, ALogP 7.36, HBA 8, HBD 2, PSA 128.35, QED 0.14
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: RVPUUZJPJXYOSN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 677.83, ALogP 7.36, HBA 8, HBD 2, PSA 128.35, QED 0.14
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: WJNVIBVADFEWGY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 707.85, ALogP 7.37, HBA 9, HBD 2, PSA 137.58, QED 0.13
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: SMHWDEHOXGVPME-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 661.83, ALogP 7.39, HBA 7, HBD 2, PSA 119.12, QED 0.14
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3cccc(OC)c3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: SDYJMHYOIVOVJZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 691.85, ALogP 7.4, HBA 8, HBD 2, PSA 128.35, QED 0.13
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3cc(OC)ccc3OC)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: NEGZWRVHBRHTCW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 721.88, ALogP 7.41, HBA 9, HBD 2, PSA 137.58, QED 0.12
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: VOOZKNNXDHEWQO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 721.88, ALogP 7.41, HBA 9, HBD 2, PSA 137.58, QED 0.12
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccccc3F)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: DUQYMBAKMGPNBF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 679.82, ALogP 7.53, HBA 7, HBD 2, PSA 119.12, QED 0.14
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3ccc(F)cc3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: UMHMGTHMLDDPRV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 679.82, ALogP 7.53, HBA 7, HBD 2, PSA 119.12, QED 0.14
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)cc32)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2
InChIKey: GZABEWFFPRCWQI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 681.85, ALogP 7.69, HBA 8, HBD 1, PSA 108.75, QED 0.14
Compound (SMILES): CCCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: KQTXBXFCFQJGGY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 592.12, ALogP 6.15, HBA 8, HBD 1, PSA 112.02, QED 0.21
Compound (SMILES): CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(C#N)c1)C(=O)CCCC2
InChIKey: VGWWIMUJYACUED-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in CHO-K1 cells incubated for 4 hrs by gamma counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 557.68, ALogP 5.74, HBA 8, HBD 1, PSA 130.88, QED 0.27
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: VYVWOUFCKCMSIG-XUKNZQTLSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide as substrate by peroxidase-coupled assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccn2C(=O)OCc2ccccc2)cc1
InChIKey: KEFATGODLXULNW-GRTNUQQKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO A expressed in Pichia pastoris using kynuramine as substrate preincubated for 15 mins followed by substrate addition by horseradish peroxidase coupled-spectrofluorimetric assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 375.43, ALogP 3.74, HBA 5, HBD 2, PSA 86.35, QED 0.71
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccn(C(=O)OCc3ccccc3)c2)cc1
InChIKey: QNIHEXWXFCNYGW-CMXBXVFLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO A expressed in Pichia pastoris using kynuramine as substrate preincubated for 15 mins followed by substrate addition by horseradish peroxidase coupled-spectrofluorimetric assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 375.43, ALogP 3.74, HBA 5, HBD 2, PSA 86.35, QED 0.71
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cc3ccccc3n2C(=O)OCc2ccccc2)cc1
InChIKey: PZAIAFSEYGMBCI-UMIAIAFLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO A expressed in Pichia pastoris using kynuramine as substrate preincubated for 15 mins followed by substrate addition by horseradish peroxidase coupled-spectrofluorimetric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.49, ALogP 4.89, HBA 5, HBD 2, PSA 86.35, QED 0.48
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cn(C(=O)OCc3ccccc3)c3ccccc23)cc1
InChIKey: UQYUEHCERFPLOL-ITOBZAKTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO A expressed in Pichia pastoris using kynuramine as substrate preincubated for 15 mins followed by substrate addition by horseradish peroxidase coupled-spectrofluorimetric assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 425.49, ALogP 4.89, HBA 5, HBD 2, PSA 86.35, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: OZLXCZHZEFEPLU-OUAWDKLOSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 793.94, ALogP -0.61, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChIKey: GDKZATIJTWQJFZ-BVDLGWPVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 807.97, ALogP -0.22, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: GMOZJRCKKHJQKO-QKUYTOGTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 857.98, ALogP -0.32, HBA 11, HBD 9, PSA 303.73, QED 0.06
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: GGYWLZFXFKFWKL-YEGUTWPFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK293 cells after 2 hrs by cAMP alpha screen assay
Measurement: EC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1074.26
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: JDKLPDJLXHXHNV-XMWYYVGNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1 receptor expressed in HEK293 cells after 2 hrs by cAMP alpha screen assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 1024.2
Compound (SMILES): COc1cccc(-c2ccc(CN)c3cnccc23)c1
InChIKey: IHRSVXPUIDDPIP-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of MGAT2 (unknown origin) by CPM assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.33, ALogP 3.37, HBA 3, HBD 1, PSA 48.14, QED 0.79
Compound (SMILES): COc1cccc(-c2ccc(CNC(=O)C3CC34CCCCC4)c3cnccc23)c1
InChIKey: XJEGKCQCXDJWIP-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of MGAT2 (unknown origin) by CPM assay
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 400.52, ALogP 5.5, HBA 3, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): COc1cccc(-c2ccc(CNC(=O)Nc3cccc(Cl)c3Cl)c3cnccc23)c1
InChIKey: MGYPXUREAAPVPW-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of MGAT2 (unknown origin) by CPM assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 452.34, ALogP 6.54, HBA 3, HBD 2, PSA 63.25, QED 0.36
Compound (SMILES): COc1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3cnccc23)c1
InChIKey: QMPLJAUNMPNDSI-LOSJGSFVSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of MGAT2 (unknown origin) by CPM assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.5, ALogP 5.33, HBA 3, HBD 1, PSA 51.22, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)[C@@H]3C[C@H]3c3nc(C)no3)c3cnccc23)c1
InChIKey: PHXHRVNVCWJKBD-RTBURBONSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of MGAT2 (unknown origin) by CPM assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 400.44, ALogP 4.34, HBA 6, HBD 1, PSA 90.14, QED 0.54
Compound (SMILES): O=C(NCc1ccc(-c2cccc(OC(F)(F)F)c2)c2ccncc12)[C@@H]1C[C@H]1c1ccccc1
InChIKey: PQKXFBXKRSXFBQ-BJKOFHAPSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of MGAT2 (unknown origin) by CPM assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.47, ALogP 6.22, HBA 3, HBD 1, PSA 51.22, QED 0.37
Compound (SMILES): COC(=O)c1cccc(-c2ccc(CNC(=O)Nc3cccc(Cl)c3Cl)c3cnccc23)c1
InChIKey: ABURUAFJRDJWAN-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of MGAT2 (unknown origin) by CPM assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 480.35, ALogP 6.32, HBA 4, HBD 2, PSA 80.32, QED 0.33
Compound (SMILES): COC(=O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3ccccc23)c1
InChIKey: FXIVNROGZYEUOU-RRPNLBNLSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of MGAT2 (unknown origin) by CPM assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.52, ALogP 5.71, HBA 3, HBD 1, PSA 55.4, QED 0.39
Compound (SMILES): COc1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3ccncc23)c1
InChIKey: MTCTXNJUDDUWQQ-LOSJGSFVSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of MGAT2 (unknown origin) by CPM assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.5, ALogP 5.33, HBA 3, HBD 1, PSA 51.22, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3ncccc23)c1
InChIKey: XYVLITVGCYXABE-LOSJGSFVSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of MGAT2 (unknown origin) by CPM assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.5, ALogP 5.33, HBA 3, HBD 1, PSA 51.22, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)OC(C)(C)C)C3)c1
InChIKey: DIDGVPQNSMDJIO-WUFINQPMSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of MGAT2 (unknown origin) by CPM assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 512.65, ALogP 6.08, HBA 4, HBD 1, PSA 67.87, QED 0.43
Compound (SMILES): COc1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(C)=O)C3)c1
InChIKey: SQCBOYKIJQUGCD-RRPNLBNLSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of MGAT2 (unknown origin) by CPM assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 454.57, ALogP 4.69, HBA 3, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): COc1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)NC(C)(C)C)C3)c1
InChIKey: VHWQVPJKUKMXJQ-WUFINQPMSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of MGAT2 (unknown origin) by CPM assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 511.67, ALogP 5.65, HBA 3, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): COc1cccc(-c2ccc(CNC(=O)[C@H]3C[C@@H]3c3nc(C)no3)c3c2CCN(C(=O)NC(C)(C)C)C3)c1
InChIKey: UXTWCRDHZBXXGV-ZEQRLZLVSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of MGAT2 (unknown origin) by CPM assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.63, ALogP 4.34, HBA 6, HBD 2, PSA 109.59, QED 0.5
Compound (SMILES): Cc1noc([C@H]2C[C@@H]2C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(C(=O)NC(C)(C)C)CC3)n1
InChIKey: XKDFZZUFCHOVRN-GOTSBHOMSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of MGAT2 (unknown origin) by CPM assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.6, ALogP 5.23, HBA 6, HBD 2, PSA 109.59, QED 0.42
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(F)c2)c2c(N)ncnc21
InChIKey: WDXINODUFAPVKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 295.32, ALogP 2.53, HBA 5, HBD 1, PSA 69.62, QED 0.7
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(Cl)c2)c2c(N)ncnc21
InChIKey: YLZAAULRAWXXOU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 311.78, ALogP 3.04, HBA 5, HBD 1, PSA 69.62, QED 0.7
Compound (SMILES): Cc1cccc(C#Cc2nn(C(C)C)c3ncnc(N)c23)c1
InChIKey: VTVJWJQBJYROQI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 291.36, ALogP 2.7, HBA 5, HBD 1, PSA 69.62, QED 0.7
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: GZOUZKNRUVPCDY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.33, ALogP 3.41, HBA 5, HBD 1, PSA 69.62, QED 0.69
Compound (SMILES): COc1cccc(C#Cc2nn(C(C)C)c3ncnc(N)c23)c1
InChIKey: DTJKZYSIXVMACR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 307.36, ALogP 2.4, HBA 6, HBD 1, PSA 78.85, QED 0.74
Compound (SMILES): COc1ccc(C#Cc2nn(C(C)C)c3ncnc(N)c23)cc1
InChIKey: FZRYIKZCURJEDS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.36, ALogP 2.4, HBA 6, HBD 1, PSA 78.85, QED 0.74
Compound (SMILES): COc1ccccc1C#Cc1nn(C(C)C)c2ncnc(N)c12
InChIKey: DPDKBFUJRNLDEC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 307.36, ALogP 2.4, HBA 6, HBD 1, PSA 78.85, QED 0.74
Compound (SMILES): CC(C)n1nc(C#Cc2ccc(O)cc2)c2c(N)ncnc21
InChIKey: HXDNQOIAEKZASV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 293.33, ALogP 2.09, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): CC(C)n1nc(C#Cc2ccccc2O)c2c(N)ncnc21
InChIKey: GYDJOTPOXRUJJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 293.33, ALogP 2.09, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): CC(C)n1nc(/C=C/c2cccc(O)c2)c2c(N)ncnc21
InChIKey: WPHPWLQAKTZKCF-VOTSOKGWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 295.35, ALogP 2.87, HBA 6, HBD 2, PSA 89.85, QED 0.78
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21
InChIKey: NYUZAHPHSBKPPK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in ABL phosphorylation at Y412 residue incubated for 3 hrs by immunoblotting assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 464.45, ALogP 4.66, HBA 6, HBD 2, PSA 98.72, QED 0.43
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21
InChIKey: AUCLAHKYXYWIBN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 464.45, ALogP 4.66, HBA 6, HBD 2, PSA 98.72, QED 0.43
Compound (SMILES): CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1
InChIKey: CCSPGLLRANVKRG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1 receptor expressed in CHO-K1 cells assessed as isoproterenol-induced cAMP level by HTRF assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 260.15
Compound (SMILES): CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
InChIKey: KVVLFJLSBAOKPZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1 receptor expressed in CHO-K1 cells assessed as isoproterenol-induced cAMP level by HTRF assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 260.15
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: GDRXLAIJWQVPDS-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Competition binding affinity to MDMX (unknown origin) using p53 mimicking peptide TSFAEYWNLLSP after 30 mins by fluorescence polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 539.46, ALogP 8.99, HBA 3, HBD 1, PSA 47.02, QED 0.21
Compound (SMILES): Clc1ccc(Cn2c(-c3c[nH]c4cc(Cl)ccc34)c(-c3ccccc3)c3ccccc32)cc1
InChIKey: CMHGPSWEIRTQBC-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Competition binding affinity to MDMX (unknown origin) using p53 mimicking peptide TSFAEYWNLLSP after 30 mins by fluorescence polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 467.4, ALogP 8.81, HBA 1, HBD 1, PSA 20.72, QED 0.27
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(Cl)cc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: FPPZGLSYXNOAJE-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Competition binding affinity to MDMX (unknown origin) using p53 mimicking peptide TSFAEYWNLLSP after 30 mins by fluorescence polarization assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 573.91, ALogP 9.64, HBA 3, HBD 1, PSA 47.02, QED 0.2
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: ZRXQTBRFBXPOJD-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Competition binding affinity to MDMX (unknown origin) using p53 mimicking peptide TSFAEYWNLLSP after 30 mins by fluorescence polarization assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 557.45, ALogP 9.13, HBA 3, HBD 1, PSA 47.02, QED 0.21
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: BCVQFRDWOARAGY-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Competition binding affinity to MDMX (unknown origin) using p53 mimicking peptide TSFAEYWNLLSP after 30 mins by fluorescence polarization assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.41, ALogP 8.51, HBA 2, HBD 2, PSA 58.02, QED 0.24
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: LVIYPTZKDQNSNO-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Competition binding affinity to MDMX (unknown origin) using p53 mimicking peptide TSFAEYWNLLSP after 30 mins by fluorescence polarization assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 529.4, ALogP 8.65, HBA 2, HBD 2, PSA 58.02, QED 0.23
Compound (SMILES): O=C(NCCN1CCOCC1)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: JGZBGIYKXKIGEC-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Competition binding affinity to MDMX (unknown origin) using p53 mimicking peptide TSFAEYWNLLSP after 30 mins by fluorescence polarization assay
Measurement: Ki = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 623.58, ALogP 7.87, HBA 4, HBD 2, PSA 62.29, QED 0.18
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: HNIKUYRVLDOWPO-ZTTXAYQISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 881.02, ALogP 0.46, HBA 10, HBD 9, PSA 299.29, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: AROLDLHQISJYPT-HPMAGDRPSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 857, ALogP -1.08, HBA 11, HBD 9, PSA 309.52, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(N)=O
InChIKey: NTFBBTFFNHWGRY-FSJACQRISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 899.04, ALogP -0.91, HBA 11, HBD 9, PSA 312.6, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(N)=O
InChIKey: NTFBBTFFNHWGRY-DULINDOHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 899.04, ALogP -0.91, HBA 11, HBD 9, PSA 312.6, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(N)=O
InChIKey: XANHBXZJPOVYEB-CVUOCSEZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-BH-SP from NK1 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 913.06, ALogP -0.52, HBA 11, HBD 9, PSA 312.6, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(N)=O
InChIKey: XANHBXZJPOVYEB-SWHLWKPMSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expressed in CHO cells by scintillation counter
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 913.06, ALogP -0.52, HBA 11, HBD 9, PSA 312.6, QED 0.05