lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIKey: NIMSUCSMJVYFDU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)-methyl)benzenesulfonamide-induced europium-labeled SRC1 recruitment after 1 hr by FRET analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 462.6, ALogP 5.45, HBA 5, HBD 1, PSA 76.13, QED 0.4
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(Oc3ccccc3Cl)s2)cc1
InChIKey: NAVOGDSNKJXUPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual FRET analysis
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 513.04, ALogP 6.23, HBA 6, HBD 1, PSA 85.36, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(Oc3ccccc3C(F)(F)F)s2)cc1
InChIKey: XIHPSSVWDAHNAW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual FRET analysis
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 546.59, ALogP 6.6, HBA 6, HBD 1, PSA 85.36, QED 0.27
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(Oc3ccccc3OC)s2)cc1
InChIKey: UPGARTDUWSLIEB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse Th17 cells assessed as inhibition of IL-17 production after 3 days by ELISA
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 508.62, ALogP 5.59, HBA 7, HBD 1, PSA 94.59, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(Oc3ccc(Cl)cc3)s2)cc1
InChIKey: IRLSEBVESJQRHW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual FRET analysis
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 513.04, ALogP 6.23, HBA 6, HBD 1, PSA 85.36, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(Oc3ccc(C(F)(F)F)cc3)s2)cc1
InChIKey: NJKMVQWLGFNJMI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual FRET analysis
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 546.59, ALogP 6.6, HBA 6, HBD 1, PSA 85.36, QED 0.27
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(Oc3ccc(OC)cc3)s2)cc1
InChIKey: ANHCIPXNRMCIMG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual FRET analysis
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 508.62, ALogP 5.59, HBA 7, HBD 1, PSA 94.59, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc(Cl)cc3)c(Oc3ccccc3)s2)cc1
InChIKey: IIKOUMCUMDNGMU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual FRET analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 513.04, ALogP 6.23, HBA 6, HBD 1, PSA 85.36, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(Oc3ccccc3)s2)cc1
InChIKey: AYCGEPDRAMQQCS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual FRET analysis
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 513.04, ALogP 6.23, HBA 6, HBD 1, PSA 85.36, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(Oc3ccccc3C(F)(F)F)s2)cc1
InChIKey: QDSXXUYMZGAZSR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual FRET analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 581.04, ALogP 7.25, HBA 6, HBD 1, PSA 85.36, QED 0.24
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(C#N)c3)c(Oc3ccccc3C(F)(F)F)s2)cc1
InChIKey: UXDXQSCFGRFMJV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual FRET analysis
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 571.6, ALogP 6.47, HBA 7, HBD 1, PSA 109.15, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(CN(C)C)c3)c(Oc3ccccc3C(F)(F)F)s2)cc1.O=C(O)C(F)(F)F
InChIKey: PEQQOVZVHNQYQC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual FRET analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 603.69, ALogP 6.66, HBA 7, HBD 1, PSA 88.6, QED 0.22
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(C#N)c3)c(Oc3ccc(C(F)(F)F)cc3Cl)s2)cc1
InChIKey: DZKFAMMBDGZBLN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual FRET analysis
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 606.05, ALogP 7.12, HBA 7, HBD 1, PSA 109.15, QED 0.23
Compound (SMILES): Cn1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIKey: CLNLVLABGKSUTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using poly (Glu-Tyr, 4:1) substrate incubated for 60 mins by ELISA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.49, ALogP 5.74, HBA 6, HBD 1, PSA 65.96, QED 0.42
Compound (SMILES): CNC(=O)Cn1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIKey: VRWXMNHRCGQXDD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu-Tyr, 4:1) substrate incubated for 60 mins by ELISA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.54, ALogP 4.95, HBA 7, HBD 2, PSA 95.06, QED 0.38
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCCO)nc56)(CC3)OC4)nc2N1
InChIKey: HBISBEJOUCABCD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch express method based electrophysiology assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 523.57, ALogP 2.67, HBA 9, HBD 3, PSA 127.72, QED 0.39
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 expressed in CHO cells by patch express method based electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.58, ALogP 2.64, HBA 9, HBD 3, PSA 133.51, QED 0.39
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of P110delta (unknown origin) using PI or PIP2:PS as substrate measured for 15 to 60 mins by TR-FRET analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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 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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 455.51, ALogP 4.08, HBA 5, HBD 2, PSA 101.21, QED 0.73
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 = 1200 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 = 240 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 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 = 640 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 = 2460 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(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 = 1700 nM (pChEMBL 5.769999980926514)
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 = 290 nM (pChEMBL 6.539999961853027)
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 = 139 nM (pChEMBL 6.860000133514404)
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 = 620 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 = 220 nM (pChEMBL 6.659999847412109)
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 = 150 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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 388.35, ALogP 3.87, HBA 4, HBD 0, PSA 55.57, QED 0.68
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 = 510 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 = 230 nM (pChEMBL 6.639999866485596)
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 = 290 nM (pChEMBL 6.539999961853027)
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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 374.4, ALogP 3.33, HBA 5, HBD 1, PSA 84.25, 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 = 1400 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 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 375.39, ALogP 2.72, HBA 6, HBD 1, PSA 97.14, QED 0.59
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 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 380.42, ALogP 4.33, HBA 4, HBD 0, PSA 55.57, QED 0.68
Compound (SMILES): Cl.O=C(CCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)Nc1nc2ccccc2s1
InChIKey: UOVWQDUPAVHBNH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-sulpiride from human dopamine D2 receptor expressed in HEK293 cells after 150 mins by liquid scintillation counting
Measurement: Ki = 5586 nM (pChEMBL 5.25)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-sulpiride from human dopamine D2 receptor expressed in HEK293 cells after 150 mins by liquid scintillation counting
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-sulpiride from human dopamine D2 receptor expressed in HEK293 cells after 150 mins by liquid scintillation counting
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 473.3 nM (pChEMBL 6.329999923706055)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 88.8 nM (pChEMBL 7.050000190734863)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 76.7 nM (pChEMBL 7.119999885559082)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 556.8, ALogP 7.02, HBA 6, HBD 0, PSA 34.8, QED 0.18
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 R132C 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 = 1200 nM (pChEMBL 5.920000076293945)
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/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 R132C 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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 221.24, ALogP -0.28, HBA 3, HBD 3, PSA 73.99, QED 0.45
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 R132C 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 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.39, ALogP 1.58, HBA 4, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(C(=O)NC2(C(=O)NCC#N)CCCCC2)cc1F
InChIKey: KBOBFFDUKAWYFY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Phe-Val-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.5, ALogP 3.27, HBA 4, HBD 3, PSA 111.09, QED 0.56
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(Cl)cc2N)CCCCC1
InChIKey: YIZGSWYIXVMETJ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 334.81, ALogP 1.99, HBA 4, HBD 3, PSA 108.01, QED 0.58
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(Br)cc2N)CCCCC1
InChIKey: KVQZUZVIKTWMTQ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 379.26, ALogP 2.1, HBA 4, HBD 3, PSA 108.01, QED 0.55
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(Cl)cc2NC(=O)C(F)(F)F)CCCCC1
InChIKey: VQEAZMDLMHWDFY-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 430.81, ALogP 2.91, HBA 4, HBD 3, PSA 111.09, QED 0.62
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(N)c(F)c2)CCCCC1
InChIKey: NEJGUCSKQVFSJQ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 318.35, ALogP 1.48, HBA 4, HBD 3, PSA 108.01, QED 0.58
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(NC(=O)N3CCCCC3)c(F)c2)CCCCC1
InChIKey: KTIQHTPWWOJKML-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Phe-Val-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 429.5, ALogP 2.92, HBA 4, HBD 3, PSA 114.33, QED 0.62
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)CN2)cc1
InChIKey: ICQCMPQEFWZGRJ-OAQYLSRUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged recombinant HDAC2 (1 to 488 residues) (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 385.47, ALogP 3.31, HBA 5, HBD 4, PSA 91.54, QED 0.51
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](c3ccccc3)CN2)cc1
InChIKey: KHAQNNMTWYYNDF-OAQYLSRUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged recombinant HDAC2 (1 to 488 residues) (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](c3ccccc3)CO2)cc1
InChIKey: RALPPESOHBXWNC-OAQYLSRUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged recombinant HDAC2 (1 to 488 residues) (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 403.51, ALogP 4.88, HBA 5, HBD 2, PSA 76.71, QED 0.6
Compound (SMILES): Cc1ccccc1-c1nnc(-c2ccc3c(c2)CO[C@@]3(CCCN(C)C)c2ccc(F)cc2)[nH]1
InChIKey: UODQXXGSEDHXMT-NDEPHWFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 30 mins before substrate addition measured after 30 mins by Ellman method
Measurement: IC50 = 9520 nM (pChEMBL 5.019999980926514)
Descriptors: MW 456.57, ALogP 5.7, HBA 4, HBD 1, PSA 54.04, QED 0.39
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2ccc(C(C)c3ccccc3)cc2)c(=O)[nH]1
InChIKey: KPGCNDYXBLQTHL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 360.46, ALogP 4.07, HBA 2, HBD 2, PSA 61.96, QED 0.72
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2ccn(C(C)c3ccccc3)c(=O)c2)c(=O)[nH]1
InChIKey: MRLJERMPALQHNU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 377.44, ALogP 2.69, HBA 4, HBD 2, PSA 83.96, QED 0.72
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cn(C(C)c3ccccc3)nc2C)c(=O)[nH]1
InChIKey: GGEMCYUQLVBIKT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 364.45, ALogP 3.04, HBA 4, HBD 2, PSA 79.78, QED 0.73
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cn(C(C)c3ccccc3)c3ccccc23)c(=O)[nH]1
InChIKey: MTMSPAATZWERCP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 399.49, ALogP 4.49, HBA 3, HBD 2, PSA 66.89, QED 0.52
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)c3ccccc3)c3ccccc23)c(=O)[nH]1
InChIKey: UVKHXUWVSLZMMY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 413.52, ALogP 4.79, HBA 3, HBD 2, PSA 66.89, QED 0.49
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2c(C)n([C@H](C)c3ccccc3)c3ccccc23)c(=O)[nH]1
InChIKey: UVKHXUWVSLZMMY-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 413.52, ALogP 4.79, HBA 3, HBD 2, PSA 66.89, QED 0.49
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2c(C)n([C@@H](C)c3ccccc3)c3ccccc23)c(=O)[nH]1
InChIKey: UVKHXUWVSLZMMY-SFHVURJKSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 413.52, ALogP 4.79, HBA 3, HBD 2, PSA 66.89, QED 0.49
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)c3cnn(C)c3)c3ccccc23)c(=O)[nH]1
InChIKey: PIRWUVIJXUTVQX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 417.51, ALogP 3.53, HBA 5, HBD 2, PSA 84.71, QED 0.52
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)c3ccccn3)c3ccccc23)c(=O)[nH]1
InChIKey: QMLDYJBLIQAXSS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 414.51, ALogP 4.19, HBA 4, HBD 2, PSA 79.78, QED 0.51
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)C)c3ccccc23)c(O)n1
InChIKey: FIRTTWLRGQQVTR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.45, ALogP 4.18, HBA 4, HBD 2, PSA 67.15, QED 0.74
Compound (SMILES): CCC(C)n1c(C)c(C(=O)NCc2c(C)cc(C)nc2O)c2ccccc21
InChIKey: MYWNZTHIEBCRIC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 365.48, ALogP 4.57, HBA 4, HBD 2, PSA 67.15, QED 0.7
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)C(=O)N3CCCC3)c3ccccc23)c(O)n1
InChIKey: AKANQVIAQBUJFW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 434.54, ALogP 3.78, HBA 5, HBD 2, PSA 87.46, QED 0.64
Compound (SMILES): COC[C@@H](C)n1c(C)c(C(=O)NCc2c(C)cc(C)nc2O)c2ccccc21
InChIKey: WKFRRFRFXHKQES-OAHLLOKOSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 381.48, ALogP 3.8, HBA 5, HBD 2, PSA 76.38, QED 0.68
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2c(C)n([C@H](C)C3CCOCC3)c3ccccc23)c(=O)[nH]1
InChIKey: HFMSKVHOEPULNV-QGZVFWFLSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 421.54, ALogP 4.17, HBA 4, HBD 2, PSA 76.12, QED 0.65
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2c(C)n([C@H](C)C3CCN(C)CC3)c3ccccc23)c(=O)[nH]1
InChIKey: LWNTVQSWMPMEHZ-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.58, ALogP 4.09, HBA 4, HBD 2, PSA 70.13, QED 0.64
Compound (SMILES): CCS(=O)(=O)N1CCC([C@@H](C)n2c(C)c(C(=O)NCc3c(C)cc(C)[nH]c3=O)c3ccccc32)CC1
InChIKey: IOGHJBSCCRITPR-LJQANCHMSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 512.68, ALogP 3.81, HBA 5, HBD 2, PSA 104.27, QED 0.5
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCOCC2)c2ccccc12
InChIKey: PFPSFENQCNMITC-MRXNPFEDSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.54, ALogP 3.87, HBA 5, HBD 2, PSA 85.35, QED 0.61
Compound (SMILES): CCS(=O)(=O)N1CCC([C@@H](C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1
InChIKey: LHGUZCKPFXXVPV-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 528.68, ALogP 3.51, HBA 6, HBD 2, PSA 113.5, QED 0.46
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(S(=O)(=O)CC)CC2)c2ccccc12
InChIKey: WAGAGEBMDGMBPC-HXUWFJFHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 540.73, ALogP 4.45, HBA 5, HBD 2, PSA 104.27, QED 0.42
Compound (SMILES): CCS(=O)(=O)N1CCC([C@@H](C)n2c(C)c(C(=O)NCc3c(OCC(F)(F)F)cc(C)[nH]c3=O)c3ccccc32)CC1
InChIKey: AMBMOTZDUXPNCE-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 596.67, ALogP 4.44, HBA 6, HBD 2, PSA 113.5, QED 0.38
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](c3cccnc3)CO2)cc1
InChIKey: ULQVOSFGFYDDOI-HXUWFJFHSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 404.5, ALogP 4.28, HBA 6, HBD 2, PSA 89.6, QED 0.62
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](Cc3ccccc3)CO2)cc1
InChIKey: NZBHFBGHVBAHOW-FQEVSTJZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged recombinant HDAC2 (1 to 488 residues) (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.53, ALogP 4.75, HBA 5, HBD 2, PSA 76.71, QED 0.57
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)CO2)cc1
InChIKey: FZUOCKMNLCIHTJ-OAQYLSRUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged recombinant HDAC2 (1 to 488 residues) (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 386.46, ALogP 3.74, HBA 5, HBD 3, PSA 88.74, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](c3ccccc3)CO2)cc1
InChIKey: FZUOCKMNLCIHTJ-NRFANRHFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged recombinant HDAC2 (1 to 488 residues) (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 386.46, ALogP 3.74, HBA 5, HBD 3, PSA 88.74, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(c3ccc(F)cc3)CO2)cc1
InChIKey: PXBKFXDPVCGEAM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged recombinant HDAC2 (1 to 488 residues) (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 404.45, ALogP 3.88, HBA 5, HBD 3, PSA 88.74, QED 0.56
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(c3cccc(F)c3)CO2)cc1
InChIKey: OXEVGGGODZSGHA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged recombinant HDAC2 (1 to 488 residues) (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 404.45, ALogP 3.88, HBA 5, HBD 3, PSA 88.74, QED 0.56
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(c3ccc(C(F)(F)F)cc3)CO2)cc1
InChIKey: CWMNOKNVRDNOMV-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 454.45, ALogP 4.76, HBA 5, HBD 3, PSA 88.74, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccc(O)cc3)CO2)cc1
InChIKey: QOEJRHVNEAVQSB-OAQYLSRUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged recombinant HDAC2 (1 to 488 residues) (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 402.45, ALogP 3.44, HBA 6, HBD 4, PSA 108.97, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3cccnc3)CO2)cc1
InChIKey: XIJULSWEWIXTBU-HXUWFJFHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged recombinant HDAC2 (1 to 488 residues) (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 387.44, ALogP 3.13, HBA 6, HBD 3, PSA 101.63, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](Cc3ccccc3)CO2)cc1
InChIKey: XGUMOIKZVRQIMY-FQEVSTJZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged recombinant HDAC2 (1 to 488 residues) (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 400.48, ALogP 3.61, HBA 5, HBD 3, PSA 88.74, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC[C@@H](c3ccccc3)O2)cc1
InChIKey: HIKRXEASUUGCMM-NRFANRHFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged recombinant HDAC2 (1 to 488 residues) (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 386.46, ALogP 3.74, HBA 5, HBD 3, PSA 88.74, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC[C@H](c3ccccc3)O2)cc1
InChIKey: HIKRXEASUUGCMM-OAQYLSRUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged recombinant HDAC2 (1 to 488 residues) (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 386.46, ALogP 3.74, HBA 5, HBD 3, PSA 88.74, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(c3ccccc3)(c3ccccc3)CO2)cc1
InChIKey: SRIRSXLHDKCIBH-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 462.55, ALogP 4.94, HBA 5, HBD 3, PSA 88.74, QED 0.35