lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCC7(CO)CC7)nc56)(CC3)OC4)nc2N1
InChIKey: LDCYXCYVKCIBDF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 563.63, ALogP 3.45, HBA 9, HBD 3, PSA 127.72, QED 0.34
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCC(O)CO)nc56)(CC3)OC4)nc2N1
InChIKey: ITDGSGSKYMTULC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 553.59, ALogP 2.03, HBA 10, HBD 4, PSA 147.95, QED 0.29
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCC(CO)CO)nc56)(CC3)OC4)nc2N1
InChIKey: SRFDOXHDVGOKQO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 567.62, ALogP 2.28, HBA 10, HBD 4, PSA 147.95, QED 0.27
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC[C@@H]7C[C@@H](O)[C@@H](O)C7)nc56)(CC3)OC4)nc2N1
InChIKey: JOKWCJAAARDAIH-CIHMTIACSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 593.66, ALogP 2.81, HBA 10, HBD 4, PSA 147.95, QED 0.29
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC[C@H]7C[C@@H](O)[C@@H](O)C7)nc56)(CC3)OC4)nc2N1
InChIKey: JOKWCJAAARDAIH-KRFKKBNMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 593.66, ALogP 2.81, HBA 10, HBD 4, PSA 147.95, QED 0.29
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCC7(O)COC7)nc56)(CC3)OC4)nc2N1
InChIKey: GBJOVRXLTKZGFS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 565.6, ALogP 2.44, HBA 10, HBD 3, PSA 136.95, QED 0.35
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC7CC(O)CC(O)C7)nc56)(CC3)OC4)nc2N1
InChIKey: JLRJCUORJXSDCV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 593.66, ALogP 2.95, HBA 10, HBD 4, PSA 147.95, QED 0.31
Compound (SMILES): NCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: SZLKARMZUAFJQJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 522.58, ALogP 2.64, HBA 9, HBD 3, PSA 133.51, QED 0.39
Compound (SMILES): NCCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: UZTUCRSUEBSPQL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 536.61, ALogP 3.03, HBA 9, HBD 3, PSA 133.51, QED 0.33
Compound (SMILES): NCCCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: PPLZYPDLRUCVGQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 550.64, ALogP 3.42, HBA 9, HBD 3, PSA 133.51, QED 0.31
Compound (SMILES): NCC1(COc2ccc3ncc(F)c(CCC45CCC(NCc6ccc7c(n6)NC(=O)CO7)(CC4)CO5)c3n2)CC1
InChIKey: DZQFDSBQRPUTFZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 562.65, ALogP 3.42, HBA 9, HBD 3, PSA 133.51, QED 0.34
Compound (SMILES): NC1(COc2ccc3ncc(F)c(CCC45CCC(NCc6ccc7c(n6)NC(=O)CO7)(CC4)CO5)c3n2)CC1
InChIKey: BLMUTZYJPAPONW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 548.62, ALogP 3.17, HBA 9, HBD 3, PSA 133.51, QED 0.37
Compound (SMILES): NC1CC1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: UQVNDLXCWMYEIP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 548.62, ALogP 3.03, HBA 9, HBD 3, PSA 133.51, QED 0.37
Compound (SMILES): CCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: UCFIRUNAQQQREZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 507.57, ALogP 3.7, HBA 8, HBD 2, PSA 107.49, QED 0.48
Compound (SMILES): CC(C)CCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: GHXUKKLUMMZDFG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 549.65, ALogP 4.72, HBA 8, HBD 2, PSA 107.49, QED 0.37
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC7CCC7)nc56)(CC3)OC4)nc2N1
InChIKey: YBNJBOFVFABRQR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 533.6, ALogP 4.23, HBA 8, HBD 2, PSA 107.49, QED 0.44
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCC(F)(F)F)nc56)(CC3)OC4)nc2N1
InChIKey: FNMQWAJVVVNDOF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 561.54, ALogP 4.24, HBA 8, HBD 2, PSA 107.49, QED 0.39
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC(F)F)nc56)(CC3)OC4)nc2N1
InChIKey: OGRDPXKCFUNCDF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 529.52, ALogP 3.9, HBA 8, HBD 2, PSA 107.49, QED 0.45
Compound (SMILES): COCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: LEILKPWPQRGPQQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in MK499 competitive binding
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 537.59, ALogP 3.32, HBA 9, HBD 2, PSA 116.72, QED 0.38
Compound (SMILES): C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2cc(C(C)(C)C(F)(F)F)ncc2OC3)[C@@H]1C(N)=O
InChIKey: WNEKFVMVOWZCDM-OTYXRUKQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of myristoylated human P110alpha expressed in Rat1 cells assessed as inhibition of Akt phosphorylation at Serine 473 by Western blot analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.49, ALogP 3.67, HBA 6, HBD 2, PSA 110.44, QED 0.71
Compound (SMILES): Cc1nc(NC(=O)N2CC[C@@H](C)[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: WONIRTKRKLYVOD-YGRLFVJLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of myristoylated human P110beta expressed in Rat1 cells assessed as inhibition of Akt phosphorylation at Serine 473 by Western blot analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 455.51, ALogP 4.08, HBA 5, HBD 2, PSA 101.21, QED 0.73
Compound (SMILES): C[C@]12CC[C@@]3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)CN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)CC(=O)O3
InChIKey: RZAXDDKCWXWBLE-KQJDCDADSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54939
Assay: Inhibition of 17beta-HSD3 in rat testes microsomes using [14C]-4-androstene-3,17-dione as substrate after 2 hrs
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 567.67, ALogP 5.6, HBA 5, HBD 0, PSA 80.75, QED 0.43
Compound (SMILES): C[C@]12CC[C@@]3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)CN(C(=O)c1ccc(C(F)(F)F)cc1)CC(=O)O3
InChIKey: GGBFQULKEFZTBR-UWIFJTNZSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54939
Assay: Inhibition of 17beta-HSD3 in rat testes microsomes using [14C]-4-androstene-3,17-dione as substrate after 2 hrs
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 531.62, ALogP 6.06, HBA 4, HBD 0, PSA 63.68, QED 0.41
Compound (SMILES): CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/Nc3ccccc3)C[C@H]1[C@@H]2C(=O)OC
InChIKey: OQXABNSYRNOHGC-PQFDNZKTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 = 52720 nM (pChEMBL 4.28000020980835)
Descriptors: MW 444.58, ALogP 4.68, HBA 5, HBD 2, PSA 69.72, QED 0.45
Compound (SMILES): CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/Nc3ccccc3)C[C@H]1[C@@H]2C(=O)OC
InChIKey: OQXABNSYRNOHGC-WGJNMMIYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 = 17040 nM (pChEMBL 4.769999980926514)
Descriptors: MW 444.58, ALogP 4.68, HBA 5, HBD 2, PSA 69.72, QED 0.45
Compound (SMILES): CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/Nc3ccc(Br)cn3)C[C@H]1[C@@H]2C(=O)OC
InChIKey: KSGUZOYRVXFLMZ-ONBSAPLUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 = 39930 nM (pChEMBL 4.400000095367432)
Descriptors: MW 524.46, ALogP 4.83, HBA 6, HBD 2, PSA 82.61, QED 0.38
Compound (SMILES): CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/Nc3ccc(Br)cn3)C[C@H]1[C@@H]2C(=O)OC
InChIKey: KSGUZOYRVXFLMZ-LMRMYWATSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 = 37640 nM (pChEMBL 4.420000076293945)
Descriptors: MW 524.46, ALogP 4.83, HBA 6, HBD 2, PSA 82.61, QED 0.38
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2nc(COc3ccccc3F)oc2C1
InChIKey: IUGFGGQWCRHERZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 370.36, ALogP 3.73, HBA 4, HBD 0, PSA 55.57, QED 0.7
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2nc(COc3cccc(F)c3)oc2C1
InChIKey: AMAVJINBCBZRCC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 370.36, ALogP 3.73, HBA 4, HBD 0, PSA 55.57, QED 0.7
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2nc(COc3ccc(F)cc3)oc2C1
InChIKey: IYECCJJTNZIOAE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 370.36, ALogP 3.73, HBA 4, HBD 0, PSA 55.57, QED 0.7
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2nc(COc3ccc(F)c(F)c3)oc2C1
InChIKey: KHQANWJGBXIMEV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 388.35, ALogP 3.87, HBA 4, HBD 0, PSA 55.57, QED 0.68
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2nc(COc3ccccn3)oc2C1
InChIKey: BFRVSLMMVORKLE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 353.35, ALogP 2.99, HBA 5, HBD 0, PSA 68.46, QED 0.72
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2nc(COc3cccnc3)oc2C1
InChIKey: WEBJVGXMWQLZCR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.35, ALogP 2.99, HBA 5, HBD 0, PSA 68.46, QED 0.72
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2nc(COc3ccncc3)oc2C1
InChIKey: BCMBPXDPYNYPQX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 353.35, ALogP 2.99, HBA 5, HBD 0, PSA 68.46, QED 0.72
Compound (SMILES): O=C(c1ccccc1)N1CCc2nc(COc3cccc(F)c3)oc2C1
InChIKey: JNBPBOVUMYBOAD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 352.37, ALogP 3.59, HBA 4, HBD 0, PSA 55.57, QED 0.72
Compound (SMILES): O=C(c1cccc(F)c1)N1CCc2nc(COc3cccc(F)c3)oc2C1
InChIKey: BODXKWPKEKMDKV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 370.36, ALogP 3.73, HBA 4, HBD 0, PSA 55.57, QED 0.7
Compound (SMILES): O=C(c1cccc(F)c1F)N1CCc2nc(COc3cccc(F)c3)oc2C1
InChIKey: LELOVZFYFFNFOU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 388.35, ALogP 3.87, HBA 4, HBD 0, PSA 55.57, QED 0.68
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCc2nc(COc3cccc(F)c3)oc2C1
InChIKey: GELNMYYLYMWTIJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 388.35, ALogP 3.87, HBA 4, HBD 0, PSA 55.57, QED 0.68
Compound (SMILES): O=C(c1cc(F)cc(F)c1)N1CCc2nc(COc3cccc(F)c3)oc2C1
InChIKey: QMMFHWUIFIBSBW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 388.35, ALogP 3.87, HBA 4, HBD 0, PSA 55.57, QED 0.68
Compound (SMILES): O=C(c1c(F)cccc1F)N1CCc2nc(COc3cccc(F)c3)oc2C1
InChIKey: LYTJNDUBGHONAL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 388.35, ALogP 3.87, HBA 4, HBD 0, PSA 55.57, QED 0.68
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCc2nc(COc3ccccc3)oc2C1
InChIKey: BFGAMSMUFUMEPA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 3.93, HBA 4, HBD 1, PSA 71.36, QED 0.59
Compound (SMILES): Cn1c(C(=O)N2CCc3nc(COc4ccccc4)oc3C2)cc2ccccc21
InChIKey: RMAIMPQJIXZAGX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 387.44, ALogP 3.94, HBA 5, HBD 0, PSA 60.5, QED 0.53
Compound (SMILES): O=C(c1c[nH]c2ccccc12)N1CCc2nc(COc3ccccc3)oc2C1
InChIKey: ZMWXEBBZPLELSD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 373.41, ALogP 3.93, HBA 4, HBD 1, PSA 71.36, QED 0.59
Compound (SMILES): Cn1cc(C(=O)N2CCc3nc(COc4ccccc4)oc3C2)c2ccccc21
InChIKey: FNJCCCJSAKHEBN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 387.44, ALogP 3.94, HBA 5, HBD 0, PSA 60.5, QED 0.53
Compound (SMILES): O=C(c1n[nH]c2ccccc12)N1CCc2nc(COc3ccccc3)oc2C1
InChIKey: MFGMPCAQSBOEJR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 374.4, ALogP 3.33, HBA 5, HBD 1, PSA 84.25, QED 0.59
Compound (SMILES): O=C(c1n[nH]c2cccnc12)N1CCc2nc(COc3ccccc3)oc2C1
InChIKey: VRKHLAZRNOIHIE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.39, ALogP 2.72, HBA 6, HBD 1, PSA 97.14, QED 0.59
Compound (SMILES): O=C(c1n[nH]c2ccncc12)N1CCc2nc(COc3ccccc3)oc2C1
InChIKey: GCLBWZDJXWXHIS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 375.39, ALogP 2.72, HBA 6, HBD 1, PSA 97.14, QED 0.59
Compound (SMILES): O=C(c1n[nH]c2ncccc12)N1CCc2nc(COc3ccccc3)oc2C1
InChIKey: CACDSTLXMIALPW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 375.39, ALogP 2.72, HBA 6, HBD 1, PSA 97.14, QED 0.59
Compound (SMILES): CC1c2oc(COc3ccccc3)nc2CCN1C(=O)c1ccc(F)cc1
InChIKey: XBSIOFDNNTWSKV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 366.39, ALogP 4.15, HBA 4, HBD 0, PSA 55.57, QED 0.7
Compound (SMILES): CC1(C)c2oc(COc3ccccc3)nc2CCN1C(=O)c1ccc(F)cc1
InChIKey: NBEVKDFCWNYVCR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 380.42, ALogP 4.33, HBA 4, HBD 0, PSA 55.57, QED 0.68
Compound (SMILES): CC1Cc2nc(COc3ccccc3)oc2CN1C(=O)c1ccc(F)cc1
InChIKey: ZCNPLYKMWYGSNV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 366.39, ALogP 3.98, HBA 4, HBD 0, PSA 55.57, QED 0.7
Compound (SMILES): CC1(C)CN(C(=O)c2ccc(F)cc2)Cc2oc(COc3ccccc3)nc21
InChIKey: AMWBCTJDWPRVAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 380.42, ALogP 4.33, HBA 4, HBD 0, PSA 55.57, QED 0.68
Compound (SMILES): COc1cccnc1C(=O)/C=C/c1ccccc1C(F)(F)F
InChIKey: CGRLJLGQCVYOTG-CMDGGOBGSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 307.27, ALogP 4.01, HBA 3, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): Cl.O=C(CCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)Nc1nc2ccccc2s1
InChIKey: UOVWQDUPAVHBNH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-sulpiride from human dopamine D3 receptor expressed in HEK293 cells after 150 mins by liquid scintillation counting
Measurement: Ki = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 463.43, ALogP 5.53, HBA 5, HBD 1, PSA 48.47, QED 0.47
Compound (SMILES): O=C(CCCCN1CCN(c2ccccc2F)CC1)Nc1nc2ccccc2s1
InChIKey: WLVJOKBDUFEGAQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-sulpiride from human dopamine D3 receptor expressed in HEK293 cells after 150 mins by liquid scintillation counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 412.53, ALogP 4.37, HBA 5, HBD 1, PSA 48.47, QED 0.59
Compound (SMILES): COc1ccc2nc(NC(=O)CCCCN3CCN(c4ccc(Cl)cc4)CC3)sc2c1
InChIKey: RJGQFVDJRWMRJD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-sulpiride from human dopamine D3 receptor expressed in HEK293 cells after 150 mins by liquid scintillation counting
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 459.02, ALogP 4.89, HBA 6, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): c1ccc2c(c1)c1cnccc1n2CCCCCCn1c2ccccc2c2cnccc21
InChIKey: OPFRBMAAOMJVSP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.54, ALogP 6.95, HBA 4, HBD 0, PSA 35.64, QED 0.26
Compound (SMILES): c1ccc2c(c1)c1cnccc1n2CCCCCCCn1c2ccccc2c2cnccc21
InChIKey: MBRGIDAUVMZILJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 432.57, ALogP 7.34, HBA 4, HBD 0, PSA 35.64, QED 0.24
Compound (SMILES): c1ccc2c(c1)c1cnccc1n2CCCCCCCCn1c2ccccc2c2cnccc21
InChIKey: JRWBNECKRJFWHV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 446.6, ALogP 7.73, HBA 4, HBD 0, PSA 35.64, QED 0.21
Compound (SMILES): c1ccc2c(c1)c1cnccc1n2CCCCCCCCCn1c2ccccc2c2cnccc21
InChIKey: WIBZBHAULNIINQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 460.63, ALogP 8.12, HBA 4, HBD 0, PSA 35.64, QED 0.19
Compound (SMILES): COc1ccc2c(c1)c1cnccc1n2CCCCCCCCCn1c2ccncc2c2cc(OC)ccc21
InChIKey: UHWJIWJJNDGXLH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 520.68, ALogP 8.14, HBA 6, HBD 0, PSA 54.1, QED 0.15
Compound (SMILES): C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIKey: HVLBRSNGGVLOEK-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 448.61, ALogP 5.81, HBA 2, HBD 0, PSA 17.62, QED 0.22
Compound (SMILES): C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIKey: PFKUKLVQUNQDPK-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 462.64, ALogP 6.2, HBA 2, HBD 0, PSA 17.62, QED 0.19
Compound (SMILES): C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIKey: DQGOQXAHWCYMFP-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 476.67, ALogP 6.59, HBA 2, HBD 0, PSA 17.62, QED 0.17
Compound (SMILES): C[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](C)ccc21.[I-].[I-]
InChIKey: JMXLLZKAAIMOBQ-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.7, ALogP 6.98, HBA 2, HBD 0, PSA 17.62, QED 0.15
Compound (SMILES): COc1ccc2c(c1)c1c[n+](C)ccc1n2CCCCCCCCCn1c2ccc(OC)cc2c2c[n+](C)ccc21.[I-].[I-]
InChIKey: RPVPAKIWTVNRFR-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 550.75, ALogP 7, HBA 4, HBD 0, PSA 36.08, QED 0.12
Compound (SMILES): CC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](CC)ccc21.[I-].[I-]
InChIKey: NCGXVXAWEHFENJ-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 518.75, ALogP 7.95, HBA 2, HBD 0, PSA 17.62, QED 0.12
Compound (SMILES): OCC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](CCO)ccc21.[I-].[I-]
InChIKey: PMUWDIDEHFRKTL-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 550.75, ALogP 5.89, HBA 4, HBD 2, PSA 58.08, QED 0.13
Compound (SMILES): CCC[n+]1ccc2c(c1)c1ccccc1n2CCCCCCCCCn1c2ccccc2c2c[n+](CCC)ccc21.[I-].[I-]
InChIKey: NKPZBKMTEFBLRN-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 546.8, ALogP 8.73, HBA 2, HBD 0, PSA 17.62, QED 0.1
Compound (SMILES): CN1CCc2c(c3ccccc3n2CCCCCCn2c3c(c4ccccc42)CN(C)CC3)C1
InChIKey: BJBIAMDOQDJAHF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 454.66, ALogP 5.83, HBA 4, HBD 0, PSA 16.34, QED 0.33
Compound (SMILES): CN1CCc2c(c3ccccc3n2CCCCCCCn2c3c(c4ccccc42)CN(C)CC3)C1
InChIKey: JYADYCRETGCYTE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 468.69, ALogP 6.22, HBA 4, HBD 0, PSA 16.34, QED 0.29
Compound (SMILES): CN1CCc2c(c3ccccc3n2CCCCCCCCn2c3c(c4ccccc42)CN(C)CC3)C1
InChIKey: HCYMADVHXFCXLJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 482.72, ALogP 6.61, HBA 4, HBD 0, PSA 16.34, QED 0.25
Compound (SMILES): CN1CCc2c(c3ccccc3n2CCCCCCCCCn2c3c(c4ccccc42)CN(C)CC3)C1
InChIKey: UOUFDKZYWIUMHL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 496.74, ALogP 7, HBA 4, HBD 0, PSA 16.34, QED 0.22
Compound (SMILES): COc1ccc2c(c1)c1c(n2CCCCCCCCCn2c3c(c4cc(OC)ccc42)CN(C)CC3)CCN(C)C1
InChIKey: IFDUUTRILGIIKH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 556.8, ALogP 7.02, HBA 6, HBD 0, PSA 34.8, QED 0.18
Compound (SMILES): COc1ccc(/C=C2/NC(=S)N(Cc3ccccc3)C2=O)cc1OC
InChIKey: SKWLCXYWYSIFFS-XNTDXEJSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.43, ALogP 2.96, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): COc1ccc(/C=C2/NC(=S)N(c3ccccc3)C2=O)cc1OC
InChIKey: YCHBBPYKSIETDT-GXDHUFHOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.4, ALogP 2.97, HBA 4, HBD 1, PSA 50.8, QED 0.68
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C\c3ccc(OC)c(OC)c3)NC2=S)cc1
InChIKey: HPLMYNZDEHAZPW-MHWRWJLKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.46, ALogP 2.97, HBA 5, HBD 1, PSA 60.03, QED 0.61
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)NC(=S)N1c1ccccc1
InChIKey: IYLXAOKJWRWHTO-XYOKQWHBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 312.35, ALogP 2.36, HBA 4, HBD 3, PSA 72.8, QED 0.45
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)NC(=S)N1Cc1ccc(O)cc1
InChIKey: YHCWHSLXDSKXLS-NTUHNPAUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 342.38, ALogP 2.06, HBA 5, HBD 4, PSA 93.03, QED 0.39
Compound (SMILES): O=C1/C(=C\c2cccnc2)NC(=S)N1Cc1ccccc1
InChIKey: IBECRJIXEZHMKB-NTEUORMPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.37, ALogP 2.34, HBA 3, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): COc1ccc(/C=C2/NC(=S)N(Cc3ccccc3)C2=O)cn1
InChIKey: BQTKKZXFIDDEPD-NTEUORMPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.39, ALogP 2.35, HBA 4, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): O=C1/C(=C\c2ccc(=O)[nH]c2)NC(=S)N1Cc1ccccc1
InChIKey: UXRBXHOMRIBNBI-MDWZMJQESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 311.37, ALogP 1.63, HBA 3, HBD 2, PSA 65.2, QED 0.67
Compound (SMILES): CCN1C(=O)/C(=C\c2ccc(OC)nc2)NC1=S
InChIKey: UXTSQTSCKZRSKT-RMKNXTFCSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 263.32, ALogP 1.17, HBA 4, HBD 1, PSA 54.46, QED 0.66
Compound (SMILES): CCN1C(=O)/C(=C\c2ccc(=O)[nH]c2)NC1=S
InChIKey: ZXPJEHMDNZQIJH-VMPITWQZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 249.29, ALogP 0.45, HBA 3, HBD 2, PSA 65.2, QED 0.59
Compound (SMILES): COc1ccc(/C=C2/NC(=S)N(C)C2=O)cn1
InChIKey: HDYAYYZYPOYSCE-VMPITWQZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.29, ALogP 0.78, HBA 4, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(=O)[nH]c2)NC1=S
InChIKey: IWSWTVREIULVFV-QPJJXVBHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 235.27, ALogP 0.06, HBA 3, HBD 2, PSA 65.2, QED 0.53
Compound (SMILES): COc1ccc(/C=C2/NC(=S)NC2=O)cn1
InChIKey: YGZHADOZATUZPS-QPJJXVBHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 235.27, ALogP 0.44, HBA 4, HBD 2, PSA 63.25, QED 0.57
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(=O)[nH]c1
InChIKey: ILQADRCJYUVSEN-ZZXKWVIFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 221.24, ALogP -0.28, HBA 3, HBD 3, PSA 73.99, QED 0.45
Compound (SMILES): COc1ccc(/C=C2/NC(=S)N(CC(=O)O)C2=O)cn1
InChIKey: FDNGBWSFITWWOG-XBXARRHUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.3, ALogP 0.23, HBA 5, HBD 2, PSA 91.76, QED 0.61
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2ccc(=O)[nH]c2)NC1=S
InChIKey: JQIIEURWWUTAAE-XVNBXDOJSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.28, ALogP -0.48, HBA 4, HBD 3, PSA 102.5, QED 0.51
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(=O)n(C)c2)NC1=S
InChIKey: WNQMSHUJDMVUOD-VMPITWQZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 249.29, ALogP 0.07, HBA 4, HBD 1, PSA 54.34, QED 0.57
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(=O)n(Cc3ccccc3)c2)NC1=S
InChIKey: ORESZEYKAHLKRD-NTEUORMPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 325.39, ALogP 1.58, HBA 4, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): COc1ccc(/C=C2/NC(=S)N(C)C2=O)c[n+]1[O-]
InChIKey: VYSNXTZBTXCTPC-VMPITWQZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 265.29, ALogP 0.02, HBA 4, HBD 1, PSA 68.51, QED 0.35
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(=O)n(O)c2)NC1=S
InChIKey: CJPPCONOXGZLDV-QPJJXVBHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 251.27, ALogP -0.23, HBA 5, HBD 2, PSA 74.57, QED 0.41
Compound (SMILES): COc1ncccc1/C=C1/NC(=S)N(C)C1=O
InChIKey: LQULAGXBYUNOLB-SOFGYWHQSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.29, ALogP 0.78, HBA 4, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): CN1C(=O)/C(=C\c2ccc[nH]c2=O)NC1=S
InChIKey: OTFXXJPDQWSZNH-FNORWQNLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 235.27, ALogP 0.06, HBA 3, HBD 2, PSA 65.2, QED 0.53
Compound (SMILES): COc1cccc(/C=C2/NC(=S)N(C)C2=O)n1
InChIKey: ORTZQLYPILCNGR-SOFGYWHQSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 249.29, ALogP 0.78, HBA 4, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): CN1C(=O)/C(=C\c2cccc(=O)[nH]2)NC1=S
InChIKey: LTPBXVQAIBRGIS-FNORWQNLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 235.27, ALogP 0.06, HBA 3, HBD 2, PSA 65.2, QED 0.53
Compound (SMILES): CN1C(=O)/C(=C\c2ccncc2)NC1=S
InChIKey: JDACHDZDQXSNEZ-SOFGYWHQSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 219.27, ALogP 0.77, HBA 3, HBD 1, PSA 45.23, QED 0.56
Compound (SMILES): COc1cc(/C=C2/NC(=S)N(C)C2=O)ccn1
InChIKey: FOAMOVZERQGUCL-VMPITWQZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 249.29, ALogP 0.78, HBA 4, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): CN1C(=O)/C(=C\c2cc[nH]c(=O)c2)NC1=S
InChIKey: OTYAFVSZQQBYBV-QPJJXVBHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 235.27, ALogP 0.06, HBA 3, HBD 2, PSA 65.2, QED 0.53
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccnc(Br)c1
InChIKey: ASSAJHBOTRIXSL-ZZXKWVIFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.14, ALogP 1.19, HBA 3, HBD 2, PSA 54.02, QED 0.46
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccnc(-c2ccccc2)c1
InChIKey: MTLFRTRQMSQLCC-UKTHLTGXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 281.34, ALogP 2.09, HBA 3, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(-c3ccc(F)c(F)c3)o2)NC1=S
InChIKey: FFXLBHNCWIKYFU-KPKJPENVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by substrate addition measured every 30 secs by microplate reader analysis
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 320.32, ALogP 2.91, HBA 3, HBD 1, PSA 45.48, QED 0.68