lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: HSBQWUDDJUAPNX-YRURNQKXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1809.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: UYCREIDITSDQEQ-HLUDQUJSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 1682.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: GZSNCJFCJBGQAP-WRUBOPNKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1765.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: PMJBAKRFDTYSCB-GWUGDHPBSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1772.99
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: GMRJKAGIEVXJKT-NPRMZDRQSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1793.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: UMCKIFLYXQFHIR-DPRKIFIXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 1431 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1742.98
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: XRTIBOVARWXIDP-WHRYWGGOSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 1759.95
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: TUNVPTCSXFUIHI-KSVYLHHASA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1809.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: FLURHNXTGXDSHX-TWPUPUIYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1793.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: JUSOSGGTFHEKNB-UFVKGDOISA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1798
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: YKUHIGKXQKCTRY-BMIVDTLDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 1246 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1835.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: ARMDMCZOLVATJM-TWPUPUIYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 1466 nM (pChEMBL 5.829999923706055)
Descriptors: MW 1803.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: VILXIRYESYZWEP-CQWOCNAGSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 3615 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1788.99
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: VSQRWVUIUVAVRF-TWPUPUIYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1793.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: FPWFACBQEJJJIF-TWPUPUIYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1884.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: OLJAIQKSVKQLJJ-TWPUPUIYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 1793.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: MDUVORHLJXDLAH-PGGWPPDVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1765.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: WNEHLRGQGBOGTI-YRURNQKXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1809.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: CIVCMEDUIHOOFF-TWPUPUIYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1774.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: PGZIXUJDVHVQKA-BMIVDTLDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1835.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: WJJCVDVFVILAJH-TWPUPUIYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1803.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: KYSHUZZOHOJTNA-BSQRSYIBSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 5122 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1748.93
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: AAPRTIFNBVDUDW-DVLOZNSVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1740.9
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: CHEGKJJDIYQDFW-XQVYAKTOSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1843.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC
InChIKey: SJZACUSACYJLRM-CFVYCKGDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to recombinant Bcl-XL expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1877.48
Compound (SMILES): N#Cc1ccc([C@@H](c2coc3ccccc3c2=O)n2ccnc2)cc1
InChIKey: ZYDFLNTVLZWITD-IBGZPJMESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 327.34, ALogP 3.5, HBA 5, HBD 0, PSA 71.82, QED 0.58
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OC(F)(F)F)cc2)S1
InChIKey: QLJZRTOWAKEAEW-YVMONPNESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 289.23, ALogP 2.91, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): COc1cccc(/C=C2\SC(=O)NC2=O)c1
InChIKey: IPQWMGNQGDHUJR-TWGQIWQCSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 13280 nM (pChEMBL 4.880000114440918)
Descriptors: MW 235.26, ALogP 2.02, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(OC(F)(F)F)c2)S1
InChIKey: ALBGFVLKMMXQOA-YVMONPNESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 289.23, ALogP 2.91, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(OC(F)(F)C(F)F)c2)S1
InChIKey: LZYNQCBXFYBAGT-YVMONPNESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 321.25, ALogP 3.25, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CN(C)c1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: FONFGNGCCZIGRM-YFHOEESVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 2.08, HBA 4, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(F)cc2)S1
InChIKey: XQEXVSOHLCLCFH-YVMONPNESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 223.23, ALogP 2.15, HBA 3, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): COc1cc2nc(N3CCC(N4CCOC(CO)C4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: JHZGCUVRJZBRDR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced [35S]GTPgammaS binding
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.03, ALogP 3.71, HBA 9, HBD 2, PSA 92.21, QED 0.49
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)c(F)c1F
InChIKey: MUYIQGWTQXWCKY-CHHVJCJISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase activity by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 405.33, ALogP 3.82, HBA 5, HBD 2, PSA 88.76, QED 0.28
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1c(F)ccc(F)c1F
InChIKey: JJNCAQYXSMGENG-APSNUPSMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 405.33, ALogP 3.82, HBA 5, HBD 2, PSA 88.76, QED 0.28
Compound (SMILES): COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cc(F)c(F)c(F)c1
InChIKey: QGJRYYWWXLZTSO-APSNUPSMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase activity by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 405.33, ALogP 3.82, HBA 5, HBD 2, PSA 88.76, QED 0.28
Compound (SMILES): CNc1cccc2[nH]c(=O)c(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)c(N)c12
InChIKey: JAAZVIPSQFETPP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 403.49, ALogP 2.45, HBA 6, HBD 4, PSA 106.07, QED 0.42
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(F)ccc5[nH]c4=O)nc3c2)CC1
InChIKey: YCNDQMGBKRXDNQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(Cl)ccc5[nH]c4=O)nc3c2)CC1
InChIKey: ZDEYUKODQZFZIK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 408.89, ALogP 3.06, HBA 5, HBD 3, PSA 94.04, QED 0.47
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(N)ccc5[nH]c4=O)nc3c2)CC1
InChIKey: OPRRAWCDBYHFFP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 389.46, ALogP 1.99, HBA 6, HBD 4, PSA 120.06, QED 0.39
Compound (SMILES): CN(c1ccc2c(c1)nc(Cc1ccc3c(c1)CCO3)n2CC1CCCCC1)S(=O)(=O)c1ccccc1
InChIKey: MCYQOAGFUJAXQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at CB2 receptor
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 515.68, ALogP 5.97, HBA 5, HBD 0, PSA 64.43, QED 0.3
Compound (SMILES): CC1(Cc2ccccc2)COc2cc(C(=O)N3CCCCC3)ccc21
InChIKey: ZEMCXAZYSOBAGF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 4.21, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Cc1ccc(CN2CCC(C3(c4ccccc4)CCC(=O)NC3=O)CC2)cc1
InChIKey: YFBSRLFXFGHCCG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 376.5, ALogP 3.58, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): COc1ccc(CN2CCC(C3(c4ccccc4)CCC(=O)NC3=O)CC2)cc1
InChIKey: SCFDELZSHXDBOX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 392.5, ALogP 3.28, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(Cl)cc3Cl)CC2)C(=O)N1
InChIKey: IKYLVMYXHDETHS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 431.36, ALogP 4.58, HBA 3, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)NO
InChIKey: YOOJSKRBENNWQY-BWKNWUBXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 434.49, ALogP 3.74, HBA 6, HBD 2, PSA 97.75, QED 0.32
Compound (SMILES): CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)c(F)c2)C[C@@H]1C(=O)NO
InChIKey: QORKFWILWPYIJT-CLOONOSVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 452.48, ALogP 3.88, HBA 6, HBD 2, PSA 97.75, QED 0.31
Compound (SMILES): CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)c(Cl)c2)C[C@@H]1C(=O)NO
InChIKey: QDNVXUBEGWVOKL-CLOONOSVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 468.94, ALogP 4.39, HBA 6, HBD 2, PSA 97.75, QED 0.29
Compound (SMILES): c1cnn2ncc(-c3ccnc(NC4CC4)n3)c2c1
InChIKey: CAGHIASAHLPQMS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 252.28, ALogP 1.76, HBA 6, HBD 1, PSA 68, QED 0.77
Compound (SMILES): Cc1nn2ncccc2c1-c1ccnc(NC2CC2)n1
InChIKey: FAGYWTJBSZCMQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 266.31, ALogP 2.07, HBA 6, HBD 1, PSA 68, QED 0.79
Compound (SMILES): c1cc(CN2CCOCC2)cc(OCC2CN(C3CC3)CCO2)c1
InChIKey: GVKSFFCGUWGTAZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 566 nM (pChEMBL 6.25)
Descriptors: MW 332.44, ALogP 1.76, HBA 5, HBD 0, PSA 34.17, QED 0.79
Compound (SMILES): CC(C)N1CCOC(COc2cccc(CN3CCOCC3)c2)C1
InChIKey: KGTSNEQWKPVWKC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 334.46, ALogP 2.01, HBA 5, HBD 0, PSA 34.17, QED 0.79
Compound (SMILES): c1cc(CN2CCOCC2)cc(OCC2CN(C3CCC3)CCO2)c1
InChIKey: NIPMSTUGWAGNHI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 346.47, ALogP 2.15, HBA 5, HBD 0, PSA 34.17, QED 0.79
Compound (SMILES): c1ccc(OCC2CNCCO2)cc1
InChIKey: OFBLNBCFCXAZGW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 193.25, ALogP 1.05, HBA 3, HBD 1, PSA 30.49, QED 0.78
Compound (SMILES): CC(C)N1CCOC(COc2ccccc2)C1
InChIKey: WCHHCBBPGSWTOB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 235.33, ALogP 2.17, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CCOc1ccccc1OCC1CN(C(C)C)CCO1
InChIKey: YIUUQQVMBNHWQV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.38, ALogP 2.57, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): Clc1ccc2c(c1)[nH]c1c2ncc2[nH]c3ccccc3c21
InChIKey: CDWXZILKRXSANI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 291.74, ALogP 5, HBA 1, HBD 2, PSA 44.47, QED 0.41
Compound (SMILES): O=C1S/C(=C\c2ccc(F)cc2)C(=O)N1Cc1ccccc1F
InChIKey: VDWXFCFIFVLBEU-DHDCSXOGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 331.34, ALogP 4.2, HBA 3, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(F)c2)S1
InChIKey: FHRKKLBIQCOIMF-YVMONPNESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 223.23, ALogP 2.15, HBA 3, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(Cl)cc2)S1
InChIKey: OTTGINRZTJUWBT-YVMONPNESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 239.68, ALogP 2.66, HBA 3, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(Cl)c2)S1
InChIKey: DTXPSQFSJWKKSG-YVMONPNESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 239.68, ALogP 2.66, HBA 3, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(Br)cc2)S1
InChIKey: WOJYBXTWFNRUTA-YVMONPNESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.13, ALogP 2.77, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(Br)c2)S1
InChIKey: ULWSONREDISANN-YVMONPNESA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 284.13, ALogP 2.77, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): O=C1CSC(=O)N1Cc1ccccc1F
InChIKey: VJTWMNUDIIAJMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 225.24, ALogP 2.02, HBA 3, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)/C1=C/c1ccc(Cl)cc1
InChIKey: GIYYVKMTMUUEFI-XNTDXEJSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 312.76, ALogP 3.43, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC(CO)C4)CC3)nc(NC3CCCCCC3)c2cc1OC
InChIKey: VQVJOORGRHBCAX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Mus musculus
UniProt: P51680
Assay: Antagonist activity at mouse CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced chemotaxis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 497.68, ALogP 4.45, HBA 8, HBD 2, PSA 82.98, QED 0.54
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(N(C)C)ccc5[nH]c4=O)nc3c2)CC1
InChIKey: STYDJMQKMJBSLF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 417.52, ALogP 2.47, HBA 6, HBD 3, PSA 97.28, QED 0.47
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(NC(=O)c6ccccc6)ccc5[nH]c4=O)nc3c2)CC1
InChIKey: ONIQLXFRKQNCJV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 493.57, ALogP 3.66, HBA 6, HBD 4, PSA 123.14, QED 0.3
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(NCc6ccccc6)ccc5[nH]c4=O)nc3c2)CC1
InChIKey: PWPWTOPEJWNZOA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 479.59, ALogP 4.02, HBA 6, HBD 4, PSA 106.07, QED 0.3
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(C(=O)NCc6ccccc6)ccc5[nH]c4=O)nc3c2)CC1
InChIKey: ZJQHYAYIOMPFGN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 507.6, ALogP 3.34, HBA 6, HBD 4, PSA 123.14, QED 0.29
Compound (SMILES): CC1CNC(=O)c2cc(-c3ccncc3)[nH]c21
InChIKey: MXVPTMSENHIJPB-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 227.27, ALogP 1.92, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): CCCn1cc(C(=O)c2ccc(C)c3ccccc23)c2ccccc21
InChIKey: DUBUGSKBMMXSOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 1054 nM (pChEMBL 5.980000019073486)
Descriptors: MW 327.43, ALogP 5.74, HBA 2, HBD 0, PSA 22, QED 0.44
Compound (SMILES): O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C(=O)N1
InChIKey: OKHGXHAQQSEMOQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 431.36, ALogP 4.58, HBA 3, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(Cl)c(F)c3)CC2)C(=O)N1
InChIKey: LSWCBBNEHRUABL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 414.91, ALogP 4.07, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(Cl)c(C(F)(F)F)c3)CC2)C(=O)N1
InChIKey: PKJUWTJQBGFMOT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 464.92, ALogP 4.95, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): O=C1CCC(c2ccccn2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1
InChIKey: KJOHICOVVWXUGM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.36, ALogP 3.43, HBA 4, HBD 1, PSA 62.3, QED 0.74
Compound (SMILES): O=C1CCC(c2cccnc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1
InChIKey: KNJCWXBUFYMYIS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 442.36, ALogP 3.43, HBA 4, HBD 1, PSA 62.3, QED 0.74
Compound (SMILES): CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)c(Br)c2)C[C@@H]1C(=O)NO
InChIKey: LQKKQRMPHRHYOQ-CLOONOSVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 513.39, ALogP 4.5, HBA 6, HBD 2, PSA 97.75, QED 0.26
Compound (SMILES): CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(C(F)(F)F)nc4ccccc34)cc2)C[C@@H]1C(=O)NO
InChIKey: GBUGLSYBWAMTLA-DVECYGJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 488.46, ALogP 4.45, HBA 6, HBD 2, PSA 97.75, QED 0.28
Compound (SMILES): CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(CC)nc4ccccc34)cc2)C[C@@H]1C(=O)NO
InChIKey: QAKROBSXHIRVDA-GJZUVCINSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.52, ALogP 3.99, HBA 6, HBD 2, PSA 97.75, QED 0.29
Compound (SMILES): CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(CC(C)C)nc4ccccc34)cc2)C[C@@H]1C(=O)NO
InChIKey: QNHYWOQVUXWWKX-YWEHKCAJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 476.57, ALogP 4.63, HBA 6, HBD 2, PSA 97.75, QED 0.25
Compound (SMILES): CCc1nn2ncccc2c1-c1ccnc(NC2CC2)n1
InChIKey: RPRZAINAFJBVOV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 280.34, ALogP 2.32, HBA 6, HBD 1, PSA 68, QED 0.79
Compound (SMILES): CCCCc1nn2ncccc2c1-c1ccnc(NC2CC2)n1
InChIKey: DKXUHTCPDJKABE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 308.39, ALogP 3.1, HBA 6, HBD 1, PSA 68, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2)CC1
InChIKey: AUAUBVTWWCYNPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 386.46, ALogP 2.68, HBA 8, HBD 1, PSA 74.48, QED 0.58
Compound (SMILES): Cc1nn2ncccc2c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: RRUGSPOGOGBMMW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.49, ALogP 2.99, HBA 8, HBD 1, PSA 74.48, QED 0.56
Compound (SMILES): CCc1nn2ncccc2c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: RBIONWHBBUZDRJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.52, ALogP 3.24, HBA 8, HBD 1, PSA 74.48, QED 0.54
Compound (SMILES): CCOc1ccccc1OCC1CN(C2CCC2)CCO1
InChIKey: ATDVXPMJJCNASN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 291.39, ALogP 2.72, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CCOc1ccccc1OCC1CN(C2CC2)CCO1
InChIKey: JHVRTLDYCNJLBX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 277.36, ALogP 2.33, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): CCOc1ccccc1OCC1CN(C2CCCC2)CCO1
InChIKey: ZNEQSRYIZQFHJD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 305.42, ALogP 3.11, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): c1cc(OCC2CN(C3CCCC3)CCO2)ccc1CN1CCCC1
InChIKey: PBMWBJNBIVVHNL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 344.5, ALogP 3.3, HBA 4, HBD 0, PSA 24.94, QED 0.79
Compound (SMILES): c1cc(OCC2CN(C3CCCC3)CCO2)ccc1CN1CCCCC1
InChIKey: XXHIGGQEZHTJEU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 358.53, ALogP 3.69, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): c1cc(OC[C@H]2CN(C3CCCC3)CCO2)ccc1CN1CCOCC1
InChIKey: CCLHRWBVZOMXEV-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 360.5, ALogP 2.54, HBA 5, HBD 0, PSA 34.17, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIKey: KQGTYXRWSIBDOZ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 433.88, ALogP 3.72, HBA 8, HBD 3, PSA 114.47, QED 0.54
Compound (SMILES): NC(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIKey: ZVQZIVCQLFGXFZ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 383.8, ALogP 3.44, HBA 7, HBD 3, PSA 111.39, QED 0.62
Compound (SMILES): COc1ccc2c(c1)[nH]c1c2ncc2[nH]c3ccccc3c21
InChIKey: ACUNYYFYYWOKOD-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 287.32, ALogP 4.36, HBA 2, HBD 2, PSA 53.7, QED 0.48
Compound (SMILES): COc1ccc(/C=C2\C(=O)NC(=O)N2Cc2ccccc2)cc1
InChIKey: APIZGYZGMSPZSW-LFIBNONCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 308.34, ALogP 2.79, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): COc1ccc(/C=C2\C(=O)NC(=O)N2Cc2ccccc2)cc1.Cl
InChIKey: RCBHLJWUQUHZRQ-YFMOEUEHSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 308.34, ALogP 2.79, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): CCOc1ccc(/C=C2\C(=O)NC(=O)N2Cc2ccccc2)cc1
InChIKey: FCWWXAGQMABXRA-SFQUDFHCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 322.36, ALogP 3.18, HBA 3, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)/C1=C/c1ccc(Br)cc1
InChIKey: CBDWPPSDEZADAC-XNTDXEJSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 357.21, ALogP 3.54, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)NC(=O)N2Cc2ccccc2)cc1
InChIKey: MARVQUPYNMUVAM-SFQUDFHCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 321.38, ALogP 2.85, HBA 3, HBD 1, PSA 52.65, QED 0.7
Compound (SMILES): COc1ccccc1/C=C1\C(=O)NC(=O)N1Cc1ccccc1
InChIKey: ZLYYJMSAIJGKTD-RVDMUPIBSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 308.34, ALogP 2.79, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC(CO)C4)CC3)nc(NCc3ccc(Cl)cc3)c2cc1OC
InChIKey: JUTQNVZXCFFRSI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced [35S]GTPgammaS binding
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 526.08, ALogP 4.59, HBA 8, HBD 2, PSA 82.98, QED 0.44
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC(CO)C4)CC3)nc(NCCc3ccc(Cl)cc3)c2cc1OC
InChIKey: PTAGCXBAEBBEDM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor expressed in mouse B300-19 cells assessed as CCL22-induced [35S]GTPgammaS binding
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 540.11, ALogP 4.63, HBA 8, HBD 2, PSA 82.98, QED 0.41
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5ccc(F)cc5[nH]c4=O)nc3c2)CC1
InChIKey: KTZAHPAGCSCZTG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CNc1ccc2c(N)c(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)c(=O)[nH]c2c1
InChIKey: CAAQXWCBWGARSL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.49, ALogP 2.45, HBA 6, HBD 4, PSA 106.07, QED 0.42
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cccc(F)c5[nH]c4=O)nc3c2)CC1
InChIKey: XALNEEALNAULMH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5cc(F)c(F)cc5[nH]c4=O)nc3c2)CC1
InChIKey: RWBSHLPMAISSHT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 410.43, ALogP 2.68, HBA 5, HBD 3, PSA 94.04, QED 0.47