lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)C2CC2)cc(-c2ccc(Cl)cc2)c2cc[nH]c12
InChIKey: ANQYGKVLKNBYFQ-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of 6-His-tagged human Aurora A (126 to 390 residues) expressed in Escherichia coli BL21 (DE3) cells/N-terminal his-tagged/GB-1 fused human TPX2 (7 to 43 residues) expressed in Escherichia coli protein-protein interaction assessed as dissociation constant of compound binding to aurora A in presence of ATP by competitive fluorescence polarization assay
Measurement: Kd = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 388.88, ALogP 4.02, HBA 3, HBD 2, PSA 79.03, QED 0.71
Compound (SMILES): N#Cc1cc(-c2cc(C(=O)O)cc3[nH]ccc23)ccc1Cl
InChIKey: LOEVXPKFXLHBHC-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of 6-His-tagged human Aurora A (126 to 390 residues) expressed in Escherichia coli BL21 (DE3) cells/N-terminal his-tagged/GB-1 fused human TPX2 (7 to 43 residues) expressed in Escherichia coli protein-protein interaction assessed as dissociation constant of compound binding to aurora A in presence of ATP by competitive fluorescence polarization assay
Measurement: Kd = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 296.71, ALogP 4.06, HBA 2, HBD 2, PSA 76.88, QED 0.75
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SC[C@H]2CC[C@H](CN(C)C)CC2)cc1
InChIKey: ZPRVCDPVYCHLDT-HUTOQSHXSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of JC-9 probe from recombinant VHL/Elongin C/Elogin B (unknown origin) using FAM-DEALA-Hyp-YIPMDDDFQLRSF as substrate assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 687.95, ALogP 4.56, HBA 8, HBD 3, PSA 114.87, QED 0.28
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)N(C)C)cc(-c2ccc(Cl)c(Oc3cnccn3)c2)c2cc[nH]c12
InChIKey: ZCEDSBRRQLSVCI-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of 6-His-tagged human Aurora A (126 to 390 residues) expressed in Escherichia coli BL21 (DE3) cells/N-terminal his-tagged/GB-1 fused human TPX2 (7 to 43 residues) expressed in Escherichia coli protein-protein interaction assessed as dissociation constant of compound binding to aurora A in presence of ATP by competitive fluorescence polarization assay
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 485.95, ALogP 3.92, HBA 6, HBD 2, PSA 117.28, QED 0.43
Compound (SMILES): Cc1c(C(=O)O)cc(-c2ccc(Cl)c(C#N)c2)c2cc[nH]c12
InChIKey: WKRMVDGCONSBRA-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of 6-His-tagged human Aurora A (126 to 390 residues) expressed in Escherichia coli BL21 (DE3) cells/N-terminal his-tagged/GB-1 fused human TPX2 (7 to 43 residues) expressed in Escherichia coli protein-protein interaction assessed as dissociation constant of compound binding to aurora A in presence of ATP by competitive fluorescence polarization assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 310.74, ALogP 4.37, HBA 2, HBD 2, PSA 76.88, QED 0.74
Compound (SMILES): O=C(O)c1cc(O)cc(-c2ccc(OC(F)(F)F)cc2)c1
InChIKey: GTYQGKSQYCEYBH-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of 6-His-tagged human Aurora A (126 to 390 residues) expressed in Escherichia coli BL21 (DE3) cells/N-terminal his-tagged/GB-1 fused human TPX2 (7 to 43 residues) expressed in Escherichia coli protein-protein interaction assessed as dissociation constant of compound binding to aurora A in presence of ATP by competitive fluorescence polarization assay
Measurement: Kd = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 298.22, ALogP 3.66, HBA 3, HBD 2, PSA 66.76, QED 0.91
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)N(C)C)cc(-c2ccc(Cl)c(Oc3ccccn3)c2)c2cc[nH]c12
InChIKey: ABQBTGKORANNEM-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of 6-His-tagged human Aurora A (126 to 390 residues) expressed in Escherichia coli BL21 (DE3) cells/N-terminal his-tagged/GB-1 fused human TPX2 (7 to 43 residues) expressed in Escherichia coli protein-protein interaction assessed as dissociation constant of compound binding to aurora A in presence of ATP by competitive fluorescence polarization assay
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 484.97, ALogP 4.52, HBA 5, HBD 2, PSA 104.39, QED 0.42
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SC[C@H]2CC[C@@H](CN(C)C)CC2)cc1
InChIKey: ZPRVCDPVYCHLDT-GUVMVGMHSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of JC-9 probe from recombinant VHL/Elongin C/Elogin B (unknown origin) using FAM-DEALA-Hyp-YIPMDDDFQLRSF as substrate assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 313 nM (pChEMBL 6.5)
Descriptors: MW 687.95, ALogP 4.56, HBA 8, HBD 3, PSA 114.87, QED 0.28
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2)c2cc[nH]c2c1
InChIKey: QSVCYCVGLSKBCQ-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of 6-His-tagged human Aurora A (126 to 390 residues) expressed in Escherichia coli BL21 (DE3) cells/N-terminal his-tagged/GB-1 fused human TPX2 (7 to 43 residues) expressed in Escherichia coli protein-protein interaction assessed as dissociation constant of compound binding to aurora A in presence of ATP by competitive fluorescence polarization assay
Measurement: Kd = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 271.7, ALogP 4.19, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): C/C(Cn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(Cl)cc21)=N\NC(N)=S
InChIKey: KLDVGBAAUWGUMC-QPJQQBGISA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of drug-resistant Staphylococcus aureus topoisomerase 4
Measurement: IC50 = 10880 nM (pChEMBL 4.960000038146973)
Descriptors: MW 424.91, ALogP 2.71, HBA 7, HBD 3, PSA 111.32, QED 0.34
Compound (SMILES): COc1ccc(C(=O)N2CCN(C[C@H]3CC[C@H](CSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)CC3)CC2)cc1
InChIKey: RKYJQMJUEDVPPS-WAQYSQEXSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of JC-9 probe from recombinant VHL/Elongin C/Elogin B (unknown origin) using FAM-DEALA-Hyp-YIPMDDDFQLRSF as substrate assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 863.13, ALogP 5.47, HBA 10, HBD 3, PSA 144.41, QED 0.18
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNC(CO)(CO)CO)cn2)cccc1-c1ccc2c(c1)OCCN2C
InChIKey: AFMRFNNQSAFXFK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction in human Jurkat T cells co-cultured with CHO/TCRAct/PDL1 cells assessed as restoration of T cell activation measured for 6 hrs by luminescence based immune checkpoint blockade assay
Measurement: EC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 492.58, ALogP 1.94, HBA 8, HBD 5, PSA 127.18, QED 0.31
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNC(CO)CO)cn2)cccc1-c1ccc2c(c1)OCCN2C
InChIKey: WRTZBRFGKKTVSO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 462.55, ALogP 2.58, HBA 7, HBD 4, PSA 106.95, QED 0.41
Compound (SMILES): Cc1c(COc2ccc(CNC(CO)CO)cc2Cl)cccc1-c1cccc2c(Nc3ccc(CNC(CO)CO)cc3Cl)nsc12
InChIKey: LZTKJONVMVAYAC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1 (unknown origin) expressed in Jurkat T cell membranes harboring NFAT-Luc interaction with PD-L1 (unknown origin) expressed in CHO cells assessed as Jurkat T lymphocyte activation by measuring increase in luminescence intensity measured after 6 hrs by bio-glo reagent based luminescence assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 697.69, ALogP 5.79, HBA 10, HBD 7, PSA 139.13, QED 0.07
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCn2cc(COc3ccc(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C(O)S(=O)(=O)[O-])cc3)nn2)C(C)(C)C)cc1.[Na+]
InChIKey: ZKARFGVXTRBGDG-YSYJVYGXSA-M
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to human VHL (54 to 213 residues)/Elongin B (1 to104 residues)/Elongin C (17 to 112 residues) assessed as dissociation constant measured upto 120 sec by SPR method
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1139.37
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SC[C@H]2CC[C@H](CN3CCOCC3)CC2)cc1
InChIKey: CLXVPFKDBLSVPK-YBLDIBISSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) assessed as dissociation constant at 20 uM by ITC analysis
Measurement: Kd = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 729.98, ALogP 4.33, HBA 9, HBD 3, PSA 124.1, QED 0.28
Compound (SMILES): N#Cc1cc(-c2cc(C(=O)O)cc3[nH]ccc23)ccc1Cl
InChIKey: LOEVXPKFXLHBHC-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A-TPX2 protein-protein interaction in human HeLa cells assessed as mislocalization of aurora A by measuring displacement from spindle incubated for 2 hrs by Hoechst/DAPI staining based imaging analysis
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.71, ALogP 4.06, HBA 2, HBD 2, PSA 76.88, QED 0.75
Compound (SMILES): Cc1c(C(=O)O)cc(-c2ccc(Cl)c(C#N)c2)c2cc[nH]c12
InChIKey: WKRMVDGCONSBRA-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A-TPX2 protein-protein interaction in human HeLa cells assessed as mislocalization of aurora A by measuring displacement from spindle incubated for 2 hrs by Hoechst/DAPI staining based imaging analysis
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 310.74, ALogP 4.37, HBA 2, HBD 2, PSA 76.88, QED 0.74
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)N(C)C)cc(-c2ccc(Cl)c(Oc3ccccn3)c2)c2cc[nH]c12
InChIKey: ABQBTGKORANNEM-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A-TPX2 protein-protein interaction in human HeLa cells assessed as mislocalization of aurora A by measuring displacement from spindle incubated for 2 hrs by Hoechst/DAPI staining based imaging analysis
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 484.97, ALogP 4.52, HBA 5, HBD 2, PSA 104.39, QED 0.42
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNC(CO)(CO)CO)cn2)cccc1-c1ccc2c(c1)OCCN2C
InChIKey: AFMRFNNQSAFXFK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 492.58, ALogP 1.94, HBA 8, HBD 5, PSA 127.18, QED 0.31
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)C2CC2)cc(-c2ccc(Cl)cc2)c2cc[nH]c12
InChIKey: ANQYGKVLKNBYFQ-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A-TPX2 protein-protein interaction in human HeLa cells assessed as mislocalization of aurora A by measuring displacement from spindle incubated for 2 hrs by Hoechst/DAPI staining based imaging analysis
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 388.88, ALogP 4.02, HBA 3, HBD 2, PSA 79.03, QED 0.71
Compound (SMILES): N#Cc1cc(-c2cc(C(=O)O)cc3[nH]ccc23)ccc1Cl
InChIKey: LOEVXPKFXLHBHC-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A-TPX2 protein-protein interaction in human HeLa cells assessed as reduction in aurora A phosphorylation at Thr288 residue incubated for 2 hrs by Hoechst/DAPI staining based imaging analysis
Measurement: EC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 296.71, ALogP 4.06, HBA 2, HBD 2, PSA 76.88, QED 0.75
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)N(C)C)cc(-c2ccc(Cl)c(Oc3cnccn3)c2)c2cc[nH]c12
InChIKey: ZCEDSBRRQLSVCI-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A-TPX2 protein-protein interaction in human HeLa cells assessed as mislocalization of aurora A by measuring displacement from spindle incubated for 2 hrs by Hoechst/DAPI staining based imaging analysis
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 485.95, ALogP 3.92, HBA 6, HBD 2, PSA 117.28, QED 0.43
Compound (SMILES): Cc1c(C(=O)O)cc(-c2ccc(Cl)c(C#N)c2)c2cc[nH]c12
InChIKey: WKRMVDGCONSBRA-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A-TPX2 protein-protein interaction in human HeLa cells assessed as reduction in aurora A phosphorylation at Thr288 residue incubated for 2 hrs by Hoechst/DAPI staining based imaging analysis
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 310.74, ALogP 4.37, HBA 2, HBD 2, PSA 76.88, QED 0.74
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)N(C)C)cc(-c2ccc(Cl)c(Oc3ccccn3)c2)c2cc[nH]c12
InChIKey: ABQBTGKORANNEM-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A-TPX2 protein-protein interaction in human HeLa cells assessed as reduction in aurora A phosphorylation at Thr288 residue incubated for 2 hrs by Hoechst/DAPI staining based imaging analysis
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 484.97, ALogP 4.52, HBA 5, HBD 2, PSA 104.39, QED 0.42
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)C2CC2)cc(-c2ccc(Cl)cc2)c2cc[nH]c12
InChIKey: ANQYGKVLKNBYFQ-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A-TPX2 protein-protein interaction in human HeLa cells assessed as reduction in aurora A phosphorylation at Thr288 residue incubated for 2 hrs by Hoechst/DAPI staining based imaging analysis
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 388.88, ALogP 4.02, HBA 3, HBD 2, PSA 79.03, QED 0.71
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)N(C)C)cc(-c2ccc(Cl)c(Oc3cnccn3)c2)c2cc[nH]c12
InChIKey: ZCEDSBRRQLSVCI-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A-TPX2 protein-protein interaction in human HeLa cells assessed as reduction in aurora A phosphorylation at Thr288 residue incubated for 2 hrs by Hoechst/DAPI staining based imaging analysis
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 485.95, ALogP 3.92, HBA 6, HBD 2, PSA 117.28, QED 0.43
Compound (SMILES): CP(C)(=O)c1cccc2c(-c3nc(N[C@H]4COC5(CCNCC5)C4)nc4ccsc34)c[nH]c12
InChIKey: IPGGHZCVPFPELS-OAHLLOKOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 481.56, ALogP 4.41, HBA 7, HBD 3, PSA 91.93, QED 0.37
Compound (SMILES): CSC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: UGCKLUYOBRNBBA-SVFBPWRDSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Displacement of JC-9 probe from recombinant VHL/Elongin C/Elogin B (unknown origin) using FAM-DEALA-Hyp-YIPMDDDFQLRSF as substrate assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 548.71, ALogP 2.83, HBA 7, HBD 3, PSA 111.63, QED 0.44
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SC[C@H]2CC[C@H](CN3CCOCC3)CC2)cc1
InChIKey: CLXVPFKDBLSVPK-YBLDIBISSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Displacement of JC-9 probe from recombinant VHL/Elongin C/Elogin B (unknown origin) using FAM-DEALA-Hyp-YIPMDDDFQLRSF as substrate assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 729.98, ALogP 4.33, HBA 9, HBD 3, PSA 124.1, QED 0.28
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SC[C@H]2CC[C@H](CN(C)C)CC2)cc1
InChIKey: ZPRVCDPVYCHLDT-HUTOQSHXSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Displacement of JC-9 probe from recombinant VHL/Elongin C/Elogin B (unknown origin) using FAM-DEALA-Hyp-YIPMDDDFQLRSF as substrate assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 687.95, ALogP 4.56, HBA 8, HBD 3, PSA 114.87, QED 0.28
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SC[C@H]2CC[C@@H](CN(C)C)CC2)cc1
InChIKey: ZPRVCDPVYCHLDT-GUVMVGMHSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Displacement of JC-9 probe from recombinant VHL/Elongin C/Elogin B (unknown origin) using FAM-DEALA-Hyp-YIPMDDDFQLRSF as substrate assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 313 nM (pChEMBL 6.5)
Descriptors: MW 687.95, ALogP 4.56, HBA 8, HBD 3, PSA 114.87, QED 0.28
Compound (SMILES): COc1ccc(C(=O)N2CCN(C[C@H]3CC[C@H](CSC(C)(C)[C@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)CC3)CC2)cc1
InChIKey: RKYJQMJUEDVPPS-WAQYSQEXSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Displacement of JC-9 probe from recombinant VHL/Elongin C/Elogin B (unknown origin) using FAM-DEALA-Hyp-YIPMDDDFQLRSF as substrate assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 863.13, ALogP 5.47, HBA 10, HBD 3, PSA 144.41, QED 0.18
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCn2cc(COc3ccc(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C(O)S(=O)(=O)[O-])cc3)nn2)C(C)(C)C)cc1.[Na+]
InChIKey: ZKARFGVXTRBGDG-YSYJVYGXSA-M
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to human VHL (54 to 213 residues)/Elongin B (1 to104 residues)/Elongin C (17 to 112 residues) assessed as dissociation constant measured upto 120 sec by SPR method
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1139.37
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SC[C@H]2CC[C@H](CN3CCOCC3)CC2)cc1
InChIKey: CLXVPFKDBLSVPK-YBLDIBISSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) assessed as dissociation constant at 20 uM by ITC analysis
Measurement: Kd = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 729.98, ALogP 4.33, HBA 9, HBD 3, PSA 124.1, QED 0.28
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O
InChIKey: QGYRXMHEJTXRFR-GOMYCMKKSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of full length recombinant human ADAMTS-4
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 709.8, ALogP -4.38, HBA 13, HBD 11, PSA 315.68, QED 0.11
Compound (SMILES): O=C(c1cccc(Cn2[se]c3ccccc3c2=O)c1)N1CCOCC1
InChIKey: OQWCODYRVBTZGK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) cells using Mca-AVLQSGFR-K(Dnp)K as substrate preincubated for 15 mins followed by substrate addition by FRET assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 401.32
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)Cn1[nH]c(=O)c2c([N+](=O)[O-])cccc2c1=O)[C@@H](C)OCc1ccccc1)C(C)C
InChIKey: FPOUHYIBNRERGL-BVVYRRMQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal MBP-tagged SARS CoV-2 Main protease by fluorescence based analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 822.92, ALogP 1.3, HBA 12, HBD 5, PSA 261.01, QED 0.08
Compound (SMILES): CCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN2CCN(C)CC2)cc1F
InChIKey: QBYVYXTYCKQNLY-VWLOTQADSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 558.74, ALogP 3.56, HBA 9, HBD 3, PSA 116.84, QED 0.21
Compound (SMILES): O=C(N1CCN2CCC1CC2)n1nc(-c2ccc(F)c(Cl)c2)c2c1COCC2
InChIKey: DGNGVHCQYLRMQR-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of Glucosylceramide synthase (unknown origin) using C6-ceramide and UDP-glucose as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by UDP-Glo luminometer analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 404.87, ALogP 3.16, HBA 5, HBD 0, PSA 50.6, QED 0.73
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)[C@H]2C[C@H](F)C2)c1
InChIKey: LWBQXWADRRVTID-JCNLHEQBSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 424.86, ALogP 4.74, HBA 4, HBD 2, PSA 83.98, QED 0.62
Compound (SMILES): Cc1ccc(F)c(N(C)S(=O)(=O)C[N+](=O)[O-])c1
InChIKey: NWGOUEWERSIJPY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of Aldose reductase in human muscle tissue using D,L-glyceraldehyde as substrate in presence of NADPH by spectrophotometric assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 262.26, ALogP 1.13, HBA 4, HBD 0, PSA 80.52, QED 0.6
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1nn(-c2ccccc2)c(-n2cccc2)c1C)C(C)C
InChIKey: HBDZZEWOPJKZEO-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 380.45, ALogP 2.9, HBA 6, HBD 1, PSA 78.15, QED 0.67
Compound (SMILES): CCc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2C)n1
InChIKey: AMRUTRWUTNIKQI-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 548.52, ALogP 3.84, HBA 9, HBD 0, PSA 92.93, QED 0.45
Compound (SMILES): CN(C)c1cc(CNCCCNC2CCCCC2)ccc1CNCCCNC1CCCCC1
InChIKey: LONDYWUISNCFJA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells incubated for 40 mins by competitive binding assay method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 457.75, ALogP 4.56, HBA 5, HBD 4, PSA 51.36, QED 0.29
Compound (SMILES): CCCCCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCCC=C12
InChIKey: OPURWDGXHMEFGV-QJAPXLAMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 8994.98 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.59, ALogP 7.1, HBA 1, HBD 0, PSA 17.07, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O)C(=O)NCCc1ccc(N)cc1
InChIKey: WDNSCOBNNSIZKN-KLGRSVOBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 Protease
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 880.14, ALogP 3.96, HBA 9, HBD 9, PSA 272.14, QED 0.04
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ncn(-c6ccccc6)c5c4)[nH]n3)cc2)CC1
InChIKey: MBZGYOSZVRMFNW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 4.96 nM (pChEMBL 8.300000190734863)
Descriptors: MW 491.6, ALogP 5.17, HBA 6, HBD 3, PSA 90.87, QED 0.3
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)COc1ccc(Cl)cc1F
InChIKey: QRFWUTDNKUVKKL-ZEAPZOAHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 479.94, ALogP 1.69, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): Cn1c(N)nc(Cc2ccc3cc[nH]c3c2)cc1=O
InChIKey: JGPUXDRTPIFVPK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin)
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 254.29, ALogP 1.43, HBA 4, HBD 2, PSA 76.7, QED 0.73
Compound (SMILES): Cn1c(N2CCC(C)(N)CC2)nc2ncc(Sc3cccnc3C(F)(F)F)nc21
InChIKey: DJJVEURDVMMLSF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of IRS1 peptide-activated human recombinant SHP2 (Met1 to Leu525) expressed in Escherichia coli assessed as inhibition of dephosphorylation of 6,8-difluoro-4-methylumbelliferyl phosphate using DiFMUP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by DiFMUP assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 423.47, ALogP 3.25, HBA 8, HBD 1, PSA 85.75, QED 0.69
Compound (SMILES): C[C@H]1CN(c2nc3ccc(C(F)(F)F)cc3s2)CCN1CCOc1cc(CC(=O)O)ccc1Cl
InChIKey: FERGAQDBZAJZNY-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 513.97, ALogP 5.19, HBA 6, HBD 1, PSA 65.9, QED 0.47
Compound (SMILES): Cc1cc(/C(C[C@H](c2ccc(C3C[C@@H]4C(C(=O)O)[C@@H]4C3)cc2)c2ccc(F)cc2F)=N\O)ccn1
InChIKey: CISVBBOTTIAQAU-VTDQCJOPSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in CHO cells assessed as increase in cAMP production
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 476.52, ALogP 5.89, HBA 4, HBD 2, PSA 82.78, QED 0.25
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2ccc3cc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)ccc3c2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: HPAZLMZVJWHLJQ-HLYHACLTSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 959.16, ALogP 6.91, HBA 6, HBD 4, PSA 157.02, QED 0.09
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43CO)[C@@H]1C[C@@H](O)C2=O
InChIKey: PSWGXGPETCXINE-ROSLGNJOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 8994.98 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.43, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.73
Compound (SMILES): CCC(c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O
InChIKey: QUQQVMVIWCUYFV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV protease purified and refolded from Escherichia coli inclusion bodies
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.51, ALogP 4.5, HBA 6, HBD 3, PSA 117.87, QED 0.47
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4cccc(Cl)c4)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: ZHGQICJGUUSAHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 505.02, ALogP 6.55, HBA 7, HBD 1, PSA 68.74, QED 0.29
Compound (SMILES): CNCCCNCc1coc2cc(-c3ccc(C)cc3)c(-c3ccc(C#N)cc3)cc12
InChIKey: ICVJWPVRNSISDZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 409.53, ALogP 5.65, HBA 4, HBD 2, PSA 60.99, QED 0.37
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3ccc4c(C)cc(=O)oc4c3)n2)cc1Cl
InChIKey: LYOIEIFAYIRTKI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 423.86, ALogP 4.15, HBA 8, HBD 2, PSA 116.16, QED 0.46
Compound (SMILES): Nc1ncncc1-c1ccnc2c1cnn2-c1ncccc1C(F)(F)F
InChIKey: CIZIARSQCYLERX-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 357.3, ALogP 2.87, HBA 7, HBD 1, PSA 95.4, QED 0.59
Compound (SMILES): COc1ccc(CCOCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1OC
InChIKey: NLRSNKAPKGHQQO-GMQQQROESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electrical eel AChE using p-nitrophenyl glycopyranoside as substrate by DTNB-reagent based Ellman's method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 427.54, ALogP 0.58, HBA 8, HBD 4, PSA 111.85, QED 0.34
Compound (SMILES): COc1cccc([SH](C)(=O)Nc2cc(Nc3ccc(N4CCOCC4)cc3)ncc2C#N)c1
InChIKey: MKGPNVIVZOFDJO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 465.58, ALogP 3.57, HBA 7, HBD 3, PSA 99.51, QED 0.46
Compound (SMILES): c1cncc(-c2csc(-c3csc(Nc4ccc(N5CCOCC5)cc4)n3)n2)c1
InChIKey: IZQVMCKIZHVNEF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 15.93 nM (pChEMBL 7.800000190734863)
Descriptors: MW 421.55, ALogP 4.91, HBA 8, HBD 1, PSA 63.17, QED 0.49
Compound (SMILES): COC(CC(C)C)c1ccc2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)c(P(=O)(O)O)c2n1
InChIKey: KRYWUVXVLKIFNK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 298 residues) expressed in Escherichia coli using FDP as substrate by microplate reader
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 750.68, ALogP 6.97, HBA 7, HBD 4, PSA 167.89, QED 0.09
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cn3c(c2-c2ccccc2)CCC3)cc1
InChIKey: SPEGIBOZTKTZDM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 337.44, ALogP 4.17, HBA 3, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): Cc1ncccc1Cn1c(=O)c2cncn2c2ccccc21
InChIKey: PGYNVULSMXTLMT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 290.33, ALogP 2.4, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): CN1Cc2c(-c3ccc(CNS(N)(=O)=O)cc3)ccnc2NC1=O.Cl
InChIKey: MUKSCGJHHCGZFK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 347.4, ALogP 1.02, HBA 4, HBD 3, PSA 117.42, QED 0.77
Compound (SMILES): O=C(Nc1cncc(N2CCOCC2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: BIRFKUTYJYRJRL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 367.41, ALogP 1.91, HBA 6, HBD 2, PSA 96.45, QED 0.84
Compound (SMILES): C=C1c2nc3ccccc3n2CC(c2ccc(S(C)(=O)=O)cc2)N1c1ccc(C)cc1
InChIKey: CXCMWLHHEUOKQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 429.55, ALogP 4.98, HBA 5, HBD 0, PSA 55.2, QED 0.46
Compound (SMILES): COc1cc(/C=C/C(=O)c2cc(OC)c(OC)c(-c3cc(C(=O)/C=C/c4ccc(O)c(OC)c4)cc(OC)c3OC)c2)ccc1O
InChIKey: VAFDEWHOBOGXDP-MKICQXMISA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate incubated for 10 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 626.66, ALogP 6.61, HBA 10, HBD 2, PSA 129.98, QED 0.12
Compound (SMILES): Nc1nc(OC2CCCC2)nc2c1[nH]c(=O)n2CCCCN1CCCCC1
InChIKey: WCHHXLPVNOAILM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as IFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 374.49, ALogP 2.29, HBA 7, HBD 2, PSA 102.06, QED 0.72
Compound (SMILES): Cc1noc2c1-c1ccccc1C(c1ccc(C#N)cc1)=N[C@H]2CC(N)=O
InChIKey: GFIXJQSUPAVWIZ-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 in human MV4-11 cells assessed as reduction of MYC RNA expression after 4 hrs by PCR analysis
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 356.39, ALogP 3.29, HBA 5, HBD 1, PSA 105.27, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)c2ccc(O)cc21
InChIKey: ZXHOGDYDNZUTSO-PQENSZJKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 99083.19 nM (pChEMBL 4)
Descriptors: MW 302.41, ALogP 3.75, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccccc2N1Cc1ccc(OCc2ccccc2)cc1
InChIKey: GMOCSIFHEOAOIB-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 401.51, ALogP 4.95, HBA 3, HBD 1, PSA 58.8, QED 0.66
Compound (SMILES): CC1=C(c2ccccc2)C1C(=O)NC(Cc1cc2ccccc2[nH]1)c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: KFVMFVGFBJXTMF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using MDA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET analysis
Measurement: IC50 = 14740 nM (pChEMBL 4.829999923706055)
Descriptors: MW 528.53, ALogP 6.74, HBA 4, HBD 2, PSA 83.81, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1cccc(C(F)(F)F)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: KOKDRBNCVDMTCL-OPOLGWMESA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as fluorogenic peptide measured for 20 mins by fluorescence based analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 553.56, ALogP 1.56, HBA 7, HBD 5, PSA 171.13, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)C[C@H]1CCCN1C
InChIKey: MILBIPKHYWBIPY-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: ASV & NPG EGFR Exon 20 Insertion Mutations: A compound's ability in selectively inhibiting EGFR exon 20 insertion mutations can be assessed using Ba/F3 cells, a murine pro-B cell line, which have been transduced with EGFR exon 20 insertions. An expression vector, pLVX-IRES puro (Clontech) coding for human EGFR exon 20 insertions NPG (H773_V774insNPG) or ASV (V769_D770insASV), was transfected into HEK293 cells by the Trans-Lentiviral ORF Packaging System (Thermo Scientific), to produce virus encoding EGFR exon 20 insertions. Ba/F3 (DSMZ) cells maintained in RPMI 1640 medium supplemented with 10% fetal bovine serum, 200 μM L-glutamine/200 μg/mL penicillin/200 μg/mL streptomycin (Life Technology) and 10 ng/mL IL-3 (R&D system), were infected by EGFR Exon20 virus and subsequently selected by puromycin (Life Technology) selection and IL-3 depletion. Ba/F3 cells expressing EGFR exon 20 insertions (named Ba/F3-EGFR-Exon20-NPG or Ba/F3-EGFR-Exon20-ASV) can proliferate in the absence of IL-3. The anti-proliferative activity of compounds were determined as follows: BaF3-EGFR-Exon20 cells (NPG or ASV) seeded in 96 well plates (2500 cells/well) were treated with test compound (dissolved in DMSO) at a series of concentrations (4-fold dilution, top concentration: 10,000 nM). The plates were incubated for 72 h in a 37° C. incubator with 5% CO2, and the number of viable cells in each well were measured indirectly by CellTiter 96® Aqueous One Solution Cell Proliferation Assay (Promega) This assay is a colorimetric method for determining the number of viable cells through measurement of their metabolic activity by detection of enzymatic conversion of tetrazolium salts into blue formazan derivatives. Reagent (20 μL) was added into each well, and the plates were returned to the incubator for 2 h. The absorbance in each well was then measured at 490 nm using an Envision plate reader (Perkin Elmer). IC50 values were calculated by determining the concentration of compound required to decrease the MTS signal by 50% comparing to the DMSO control in best-fit curves using Microsoft XLfit software or Accelrys Pipeline Pilot.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 611.75, ALogP 5.61, HBA 10, HBD 2, PSA 113.85, QED 0.17
Compound (SMILES): Cc1ncc(Cn2cc(CCCCC(=O)NO)nn2)c(N)n1
InChIKey: RWVPSSYTYNFGHS-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Inhibition of porcine PDHc E1-subunit assessed as DCPIP reduction preincubated for 30 mins followed by pyruvate addition using 10 uM ThDP as substrate by microplate reader analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.34, ALogP 0.23, HBA 8, HBD 3, PSA 131.84, QED 0.38
Compound (SMILES): CCOc1ccc(Nc2cc(C(=O)N3CCCCC3)nc3c(OC)cccc23)cc1
InChIKey: DGRFWSAHPXCNDD-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in mouse erythrocyte incubated for 15 mins by erythrocyte osmotic lysis assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.5, ALogP 5.01, HBA 5, HBD 1, PSA 63.69, QED 0.62
Compound (SMILES): O=C(Nc1cccc(Oc2ccccc2)c1)c1[nH]c(=O)c2ccccc2c1Br
InChIKey: GCATUZFJEZFAFG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease using Boc-Gly-Lys-Arg-7-amino-4-methyl coumarin as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by fluorescence based assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 435.28, ALogP 5.34, HBA 3, HBD 2, PSA 71.19, QED 0.46
Compound (SMILES): COc1cc2ncnc(NC(C)c3ccc(-c4ccccc4CNCCO)s3)c2cc1OC
InChIKey: VCBMGPPENNMGOO-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 (unknown origin)
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 464.59, ALogP 4.63, HBA 8, HBD 3, PSA 88.53, QED 0.29
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cccc([N+](=O)[O-])c4n3)o2)cc1
InChIKey: UYYDLYQWGCHBHX-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: EC50 = 27460 nM (pChEMBL 4.559999942779541)
Descriptors: MW 416.43, ALogP 6.11, HBA 5, HBD 1, PSA 106.47, QED 0.29
Compound (SMILES): Cn1c2c(c3ccccc31)CC[N+](c1ccc(Br)cc1)=C2
InChIKey: XZQUVTLVZJAMJU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 40 mins by Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 340.24, ALogP 4.26, HBA 1, HBD 0, PSA 7.94, QED 0.59
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccccc5Cl)CC4)c3)n2)cn1
InChIKey: DOTWPYOPUGDXID-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 474.99, ALogP 6.05, HBA 6, HBD 0, PSA 64.28, QED 0.32
Compound (SMILES): N=C(Nc1cnc(F)c(F)c1)Nc1cnc(F)c(F)c1
InChIKey: OEYJVEUIZHKKDD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 285.2, ALogP 2.49, HBA 3, HBD 3, PSA 73.69, QED 0.34
Compound (SMILES): O=c1c(OCCCO)c(SSc2cnn(-c3cccc(F)c3)c(=O)c2OCCCO)cnn1-c1cccc(F)c1
InChIKey: MHDWBPRTEIYKKX-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA catalytic domain (60 to 206 residues) using Abz-LPETGDap(Dnp)-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured immediately by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 590.63, ALogP 3.38, HBA 12, HBD 2, PSA 128.7, QED 0.18
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1F)C(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2cccc3ccccc23)CC1
InChIKey: QUXQMUDIRJATPT-NGQVCNFZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 expressed in Escherichia coli BL21 assessed as inhibition constant using AL5 as substrate by continuous chromogenic assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 629.73, ALogP 2.97, HBA 5, HBD 3, PSA 127.92, QED 0.2
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(CN5CCN(c6ccccc6)CC5)n(Cc5ccccc5)c4=O)CC3)c(F)cc2c1=O
InChIKey: UOFAYEAZDTZGPQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 692.8, ALogP 3.68, HBA 11, HBD 1, PSA 112.08, QED 0.23
Compound (SMILES): O=C1NCCCCS(=O)(=O)c2cccc(n2)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)O1
InChIKey: KAEYUWMPCJZOLM-QWHCGFSZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 405.48, ALogP 2.48, HBA 7, HBD 3, PSA 126.07, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)CC(CC1CCN(CCNc3c4c(nc5cc(Cl)ccc35)CC3C=C(C)CC4C3)CC1)C2.Cl.Cl
InChIKey: KMDAIZGMJHSFHP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 586.22, ALogP 7.83, HBA 5, HBD 1, PSA 46.62, QED 0.27
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C(Cc1ccc(N)cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: KIOCIZQSIWLMRI-AEFDYNLKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 389.54, ALogP 5.06, HBA 3, HBD 1, PSA 60.16, QED 0.72