lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1csc(S(=O)(=O)NC(=O)CCc2ccc(Cn3cccn3)cc2OCCc2ccc3ccccc3c2)n1
InChIKey: YLMOCMGDRVJRLP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by FDSS in presence of 1% bovine serum albumin
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 560.7, ALogP 4.91, HBA 8, HBD 1, PSA 103.18, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)CCc2ccc(Cn3cccn3)cc2OCCc2ccc3ccccc3c2)cc1Cl
InChIKey: NHYQFTFAZLIILG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by FDSS in presence of 1% bovine serum albumin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 588.13, ALogP 6.11, HBA 6, HBD 1, PSA 90.29, QED 0.2
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: CKCWPAAEMGWHFL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by FDSS in presence of 1% bovine serum albumin
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 608.55, ALogP 6.45, HBA 6, HBD 1, PSA 90.29, QED 0.19
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: PFIDKAWCTPWFID-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by FDSS in presence of 1% bovine serum albumin
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 592.09, ALogP 5.94, HBA 6, HBD 1, PSA 90.29, QED 0.21
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: CBYYDCDFSINGQQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by FDSS in presence of 1% bovine serum albumin
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 575.64, ALogP 5.42, HBA 6, HBD 1, PSA 90.29, QED 0.23
Compound (SMILES): N#Cc1cccc(S(=O)(=O)NC(=O)CCc2ccc(Cn3cccn3)cc2OCCc2ccc3ccccc3c2)c1
InChIKey: OMCNULAVHAQSBD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by FDSS in presence of 1% bovine serum albumin
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 564.67, ALogP 5.02, HBA 7, HBD 1, PSA 114.08, QED 0.24
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1ONCc1cccc2ccccc12)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: CUVIWZMOEZNKMO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by FDSS in presence of 1% bovine serum albumin
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 576.63, ALogP 4.88, HBA 7, HBD 2, PSA 102.32, QED 0.22
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: ODDJYDFHXSKXHR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by FDSS in presence of 1% bovine serum albumin
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 525.58, ALogP 4.27, HBA 6, HBD 1, PSA 90.29, QED 0.32
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1cccc(N2CCOCC2)c1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: VVWKJHLPHXOIBG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by FDSS in presence of 1% bovine serum albumin
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 610.68, ALogP 4.11, HBA 8, HBD 1, PSA 102.76, QED 0.26
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCOc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: OMDGJDQUQYVXBQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by FDSS in presence of 1% bovine serum albumin
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 541.58, ALogP 4.11, HBA 7, HBD 1, PSA 99.52, QED 0.27
Compound (SMILES): COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O
InChIKey: KIZIRROTJQVUGJ-HVMBLDELSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 904.89, ALogP 6.07, HBA 18, HBD 8, PSA 377.88, QED 0.04
Compound (SMILES): Nc1ccc2c(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4)cc3)c(O)cc2c1
InChIKey: LALBWRUYOHUXSH-ATXIYDNESA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 764.78, ALogP 6.81, HBA 14, HBD 7, PSA 305.05, QED 0.05
Compound (SMILES): O=C1C(O)=C(Nc2ccc(C(=O)Nc3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)cc2)C(=O)C(O)=C1Nc1ccc(C(=O)Nc2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)cc1
InChIKey: JWNQXDAUKNXZSW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 980.94, ALogP 4.7, HBA 16, HBD 10, PSA 374.34, QED 0.06
Compound (SMILES): C=CCSc1nc2ccc(C)cc2c(=O)n1Cc1ccccc1
InChIKey: APKOUNPYSXPBMC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.43, ALogP 4.03, HBA 4, HBD 0, PSA 34.89, QED 0.4
Compound (SMILES): CN(CCOc1cc(Cn2cccn2)ccc1CCC(=O)NS(=O)(=O)c1ccc(F)c(F)c1)c1ccccc1
InChIKey: ZWOPMKWUZFDTBT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by FDSS in presence of 1% bovine serum albumin
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 554.62, ALogP 4.16, HBA 7, HBD 1, PSA 93.53, QED 0.28
Compound (SMILES): CN(C)Cc1ccc(CCC(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c(OCCc2ccc3ccccc3c2)c1
InChIKey: XFEQJTJHYVKTOT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by FDSS in presence of 1% bovine serum albumin
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 552.64, ALogP 5.24, HBA 5, HBD 1, PSA 75.71, QED 0.28
Compound (SMILES): O=C(CCc1ccc(CN2CCOCC2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: KQZKVHKRCBRXPF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by FDSS in presence of 1% bovine serum albumin
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 594.68, ALogP 5.01, HBA 6, HBD 1, PSA 84.94, QED 0.26
Compound (SMILES): N#Cc1cccc(OCc2ccc(CCC(=O)NS(=O)(=O)c3ccc(F)c(F)c3)c(OCCc3ccc4ccccc4c3)c2)c1
InChIKey: WLWLJPIELFZZBY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by FDSS in presence of 1% bovine serum albumin
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 626.68, ALogP 6.63, HBA 6, HBD 1, PSA 105.49, QED 0.17
Compound (SMILES): O=C(CCc1ccc(COc2cccnc2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: LIBMRMOJDPGDBB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by FDSS in presence of 1% bovine serum albumin
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 602.66, ALogP 6.15, HBA 6, HBD 1, PSA 94.59, QED 0.18
Compound (SMILES): C=CCSc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIKey: BDDASWRESYMCMC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 353.4, ALogP 3.63, HBA 6, HBD 0, PSA 78.03, QED 0.22
Compound (SMILES): Cc1ccc2nc(SC/C=C/c3ccccc3)n(Cc3ccccc3)c(=O)c2c1
InChIKey: GKECRMZCYQCSRB-MDWZMJQESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 398.53, ALogP 5.56, HBA 4, HBD 0, PSA 34.89, QED 0.32
Compound (SMILES): O=c1c2cc([N+](=O)[O-])ccc2nc(SC/C=C/c2ccccc2)n1Cc1ccccc1
InChIKey: UJTJPYNUXZZGBO-KPKJPENVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.5, ALogP 5.16, HBA 6, HBD 0, PSA 78.03, QED 0.18
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: KUXXGWVHTMGCMA-FJIJXJHWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by FLIPR assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 553.65, ALogP 3.9, HBA 5, HBD 2, PSA 95.58, QED 0.49
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: JCEIOJXARAMKNB-JZUMHQTLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 45 mins in presence of 0.1 M bovine serum albumin
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 579.69, ALogP 4.39, HBA 5, HBD 1, PSA 86.79, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(/N=N/c6ccccc6)c(S(=O)(=O)O)cc5c4)ccc3c2O)cc1
InChIKey: ICIJDHUPWYQXGB-LMXNTIJMSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of His6x-tagged PRMT1-mediated protein arginine methylation expressed in Escherichia coli BL21 (DE3) using H4(1-20) and [14C]-SAM by scintillation counting
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 769.77, ALogP 8.33, HBA 12, HBD 7, PSA 268.87, QED 0.05
Compound (SMILES): O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21
InChIKey: CFZXDJWFRVEWSR-BUHFOSPRSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 354813.4 nM (pChEMBL 3.450000047683716)
Descriptors: MW 422.4, ALogP 1.31, HBA 8, HBD 4, PSA 166.94, QED 0.41
Compound (SMILES): C=CCSc1nc2ccc(N)cc2c(=O)n1Cc1ccccc1
InChIKey: FKQLYAVUAISVGO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.42, ALogP 3.31, HBA 5, HBD 1, PSA 60.91, QED 0.34
Compound (SMILES): Nc1ccc2nc(SC/C=C/c3ccccc3)n(Cc3ccccc3)c(=O)c2c1
InChIKey: PWWMOWNNCNRJGY-KPKJPENVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.52, ALogP 4.83, HBA 5, HBD 1, PSA 60.91, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIKey: KPYWDUUGBKKBQA-JIWYJQEDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 30 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 593.71, ALogP 4.7, HBA 5, HBD 1, PSA 86.79, QED 0.48
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3ccccc3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: KWEMWXSXTGQSGX-AYEHBTSNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 30 mins
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 511.69, ALogP 3.37, HBA 5, HBD 1, PSA 86.79, QED 0.59
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: ABOSMIZKCHEJEN-KIKDMBQDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 30 mins
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 647.68, ALogP 5.41, HBA 5, HBD 1, PSA 86.79, QED 0.39
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cc(F)cc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: VFEUENDJIZXPKO-KIKDMBQDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 30 mins
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 597.68, ALogP 4.53, HBA 5, HBD 1, PSA 86.79, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)c(=O)n(Cc1ccccc1)c(=S)n2C(O)/C=C/c1ccccc1
InChIKey: FJEPFGCCGHQIFP-FYWRMAATSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.53, ALogP 5.09, HBA 5, HBD 1, PSA 47.16, QED 0.46
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@H](CN)c3ccccc3)cc21
InChIKey: VLGIYSJSJHPDHN-QGZVFWFLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.5, ALogP 2.28, HBA 10, HBD 3, PSA 151.13, QED 0.38
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@@H](CCN)c3ccccc3)cc21
InChIKey: NLAQVSZYBUGULE-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.53, ALogP 2.67, HBA 10, HBD 3, PSA 151.13, QED 0.35
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@H](CCN)c3ccccc3)cc21
InChIKey: NLAQVSZYBUGULE-GOSISDBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.53, ALogP 2.67, HBA 10, HBD 3, PSA 151.13, QED 0.35
Compound (SMILES): CN1CCc2c(c3cc(S(=O)(=O)c4ccccc4)ccc3n2C)C1.Cl
InChIKey: LFLUHLCPXQWQKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor by radioligand displacement assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 340.45, ALogP 3, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): O=C(NC(=S)Nc1nc2ccccc2s1)c1cccs1
InChIKey: IXIHJBRQCPWVRD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.44, ALogP 3.48, HBA 5, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): COC(=O)CCC(=O)CN
InChIKey: YUUAYBAIHCDHHD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 145.16, ALogP -0.53, HBA 4, HBD 1, PSA 69.39, QED 0.54
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
InChIKey: IIFLCYXLKCVJJT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 17620 nM (pChEMBL 4.75)
Descriptors: MW 415.5, ALogP 3.38, HBA 5, HBD 2, PSA 83.02, QED 0.52
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
InChIKey: WZTWUTJMQXWCQN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 696.1 nM (pChEMBL 6.159999847412109)
Descriptors: MW 413.48, ALogP 3.14, HBA 5, HBD 2, PSA 83.02, QED 0.54
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
InChIKey: QCNQXHWYZYJQDL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 33020 nM (pChEMBL 4.480000019073486)
Descriptors: MW 427.51, ALogP 3.53, HBA 5, HBD 2, PSA 83.02, QED 0.52
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
InChIKey: XTKDYIOBJOQMHV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 2848 nM (pChEMBL 5.539999961853027)
Descriptors: MW 429.52, ALogP 3.77, HBA 5, HBD 2, PSA 83.02, QED 0.49
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: GIUYCYHIANZCFB-FJFJXFQQSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.21, ALogP -1.72, HBA 10, HBD 5, PSA 186.07, QED 0.31
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
InChIKey: QEZVUWPDYKSHCV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 844.5 nM (pChEMBL 6.070000171661377)
Descriptors: MW 427.51, ALogP 3.53, HBA 5, HBD 2, PSA 83.02, QED 0.52
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
InChIKey: SJTYFVUMCWQRRK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 2112 nM (pChEMBL 5.670000076293945)
Descriptors: MW 441.54, ALogP 3.92, HBA 5, HBD 2, PSA 83.02, QED 0.5
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: OXBFBPQXYBLXFZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 11360 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 82.5, QED 0.43
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: YHMBQJOVILGZDZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 428.2 nM (pChEMBL 6.369999885559082)
Descriptors: MW 411.47, ALogP 3.52, HBA 5, HBD 2, PSA 82.5, QED 0.45
Compound (SMILES): CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O
InChIKey: ZOCKGBMQLCSHFP-KQRAQHLDSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 723.65, ALogP 2.46, HBA 13, HBD 5, PSA 215.22, QED 0.15
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: ZOTHAEBAWXWVID-HXEFRTELSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to A2A adenosine receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 777.89, ALogP 1.92, HBA 13, HBD 7, PSA 220.78, QED 0.08
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIKey: WLAAJJZNAFKAMK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 5429 nM (pChEMBL 5.260000228881836)
Descriptors: MW 425.49, ALogP 3.91, HBA 5, HBD 2, PSA 82.5, QED 0.43
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc2ncn(CCc3c[nH]c4ccccc34)c(=O)c2c1
InChIKey: PTYLWPUYSLRQAR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 41620 nM (pChEMBL 4.380000114440918)
Descriptors: MW 417.51, ALogP 3.4, HBA 5, HBD 2, PSA 83.02, QED 0.46
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc2ncn(CCc3c[nH]c4ccccc34)c(=O)c2c1
InChIKey: LFMLWCAFKPURDW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 25860 nM (pChEMBL 4.590000152587891)
Descriptors: MW 415.5, ALogP 3.15, HBA 5, HBD 2, PSA 83.02, QED 0.51
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc2ncn(CCc3c[nH]c4ccccc34)c(=O)c2c1
InChIKey: SKBHJCPFSQMNRC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 12950 nM (pChEMBL 4.889999866485596)
Descriptors: MW 429.52, ALogP 3.54, HBA 5, HBD 2, PSA 83.02, QED 0.49
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12
InChIKey: PCHKPVIQAHNQLW-CQSZACIVSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of full length recombinant human His6-tagged PARP3 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 320.4, ALogP 2.59, HBA 4, HBD 2, PSA 72.94, QED 0.78
Compound (SMILES): c1ccc(-n2ncc3c(N4CCOCC4)nc(-c4ccc5[nH]ccc5c4)nc32)cc1
InChIKey: BLWDCTWBBZULIS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 396.45, ALogP 3.8, HBA 6, HBD 1, PSA 71.86, QED 0.5
Compound (SMILES): Nc1cccc(-c2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)c1
InChIKey: DWESOYJSBBZUMD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 372.43, ALogP 2.9, HBA 7, HBD 1, PSA 82.09, QED 0.56
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)cc1
InChIKey: CBRULMYFULTTGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 372.43, ALogP 2.9, HBA 7, HBD 1, PSA 82.09, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl
InChIKey: HMEDEBAJARCKCT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.85, ALogP 1.84, HBA 7, HBD 3, PSA 126.65, QED 0.63
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OCCN)c4)cc3c2cc1OC
InChIKey: KKXKMMGAGIUIAK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.43, ALogP 2.78, HBA 8, HBD 2, PSA 118.4, QED 0.48
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](C)N)c4)cc3c2cc1OC
InChIKey: CFWZNCTWCNPULR-LBPRGKRZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 405.46, ALogP 3.17, HBA 8, HBD 2, PSA 118.4, QED 0.47
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](C)N)c4)cc3c2cc1OC
InChIKey: CFWZNCTWCNPULR-GFCCVEGCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 405.46, ALogP 3.17, HBA 8, HBD 2, PSA 118.4, QED 0.47
Compound (SMILES): CC[C@H](N)COc1cncc(-c2cc3c(cnc4cc(OC)c(OC)cc43)c(N)n2)c1
InChIKey: PHJGKALEAVCXAU-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 419.49, ALogP 3.56, HBA 8, HBD 2, PSA 118.4, QED 0.44
Compound (SMILES): CN1CCC=C(C2CN(C(=O)c3ccccc3)CCO2)C1
InChIKey: JPJAHZBSXJVECD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor in Wistar rat brain cortex after 2 hrs by liquid scintillation counting
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 286.37, ALogP 1.79, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)N2CCOC(C3=CCCN(C)C3)C2)cc1
InChIKey: QEEAFOYNFWSWBQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor in Wistar rat brain cortex after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.4, ALogP 2.1, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CN1CCC=C(C2CN(C(=O)c3ccc(Cl)cc3)CCO2)C1
InChIKey: YAKFJWJZVDCLPF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor in Wistar rat brain cortex after 2 hrs by liquid scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.82, ALogP 2.44, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)cn1
InChIKey: VREXRLSVTLIYBI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 373.42, ALogP 2.3, HBA 8, HBD 1, PSA 94.98, QED 0.59
Compound (SMILES): Nc1cccc(-c2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)n1
InChIKey: ORUXQZROMHNKDA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.42, ALogP 2.3, HBA 8, HBD 1, PSA 94.98, QED 0.59
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)nc1
InChIKey: AQZCUKHDRDMPLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 373.42, ALogP 2.3, HBA 8, HBD 1, PSA 94.98, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)cc1
InChIKey: HUJUHVQBUOSNSE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 414.47, ALogP 3.28, HBA 7, HBD 1, PSA 85.17, QED 0.55
Compound (SMILES): CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: KVWNWTZZBKCOPM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 243.17, ALogP 3.05, HBA 0, HBD 0, PSA 0, QED 0.72
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIKey: DKVRNHPCAOHRSI-KQYNXXCUSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E-mediated translation in flexi rabbit reticulocyte lysate using luciferase mRNA treated simultaneously with mRNA by luminescence based luciferase assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 537.21, ALogP -3.54, HBA 14, HBD 7, PSA 292.92, QED 0.13
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIKey: SBASPRRECYVBRF-KQYNXXCUSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to murine eIF4E assessed as intrinsic fluorescence quenching of tryptophan residues by fluorescence spectrophotometric method
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 457.23, ALogP -3.66, HBA 12, HBD 6, PSA 246.39, QED 0.18
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIKey: AOKQNZVJJXPUQA-KQYNXXCUSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DCPS using m7GMPF as substrate after 30 mins by nucleoside 5'-fluorophosphate probe based HTS assay
Measurement: IC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 377.25, ALogP -3.77, HBA 10, HBD 5, PSA 199.86, QED 0.26
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccccc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: WMKJRKYLDWLLPS-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E in rabbit reticulocyte lysate system assessed as reduction in ARCA mRNA cap-dependent translation measured after 60 mins by luciferase reporter gene based luminescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.35, ALogP -2.26, HBA 10, HBD 5, PSA 199.86, QED 0.2
Compound (SMILES): CC[C@@H](N)COc1cncc(-c2cc3c(cnc4cc(OC)c(OC)cc43)c(N)n2)c1
InChIKey: PHJGKALEAVCXAU-CQSZACIVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 419.49, ALogP 3.56, HBA 8, HBD 2, PSA 118.4, QED 0.44
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)CC(C)C)c4)cc3c2cc1OC
InChIKey: YPVWKNICBVIRFI-INIZCTEOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 447.54, ALogP 4.2, HBA 8, HBD 2, PSA 118.4, QED 0.39
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](N)CC(C)C)c4)cc3c2cc1OC
InChIKey: YPVWKNICBVIRFI-MRXNPFEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 1395 nM (pChEMBL 5.860000133514404)
Descriptors: MW 447.54, ALogP 4.2, HBA 8, HBD 2, PSA 118.4, QED 0.39
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5ccccc5)c4)cc3c2cc1OC
InChIKey: XNXUJUXYVTYIGP-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 481.56, ALogP 4.39, HBA 8, HBD 2, PSA 118.4, QED 0.31
Compound (SMILES): CC(=O)N(C)c1ccc(-c2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)cc1
InChIKey: FGNWNPNHRQNBPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 428.5, ALogP 3.3, HBA 7, HBD 0, PSA 76.38, QED 0.5
Compound (SMILES): COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)cc1
InChIKey: LBUAXQMQACBZHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 430.47, ALogP 3.5, HBA 8, HBD 1, PSA 94.4, QED 0.53
Compound (SMILES): COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: BYTUZXFPQGUPIA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 527.63, ALogP 4.35, HBA 9, HBD 1, PSA 97.64, QED 0.4
Compound (SMILES): CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIKey: PXBVEXGRHZFEOF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.82, ALogP 3.18, HBA 4, HBD 0, PSA 62.21, QED 0.81
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1cccc(F)c1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: XBPKXJXULBBIPJ-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to mouse eIF4E expressed in Escherichia coli by fluorescence time-synchronized titration method in absence of KKRYDREFLLGFQFIFA
Measurement: Kd = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 471.34, ALogP -2.12, HBA 10, HBD 5, PSA 199.86, QED 0.2
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccc(Cl)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: FNDXXZIKXUWWSU-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E in rabbit reticulocyte cell lysate assessed as inhibition of cap-dependent translation after 90 mins by luciferase reporter gene assay
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 487.79, ALogP -1.61, HBA 10, HBD 5, PSA 199.86, QED 0.2
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1cccc(Cl)c1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: LNHYRHWHNOSCLV-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 56800 nM (pChEMBL 4.25)
Descriptors: MW 487.79, ALogP -1.61, HBA 10, HBD 5, PSA 199.86, QED 0.2
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccccc1Cl)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: ZUAWTVARTFVXMM-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 487.79, ALogP -1.61, HBA 10, HBD 5, PSA 199.86, QED 0.2
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](N)Cc5ccccc5)c4)cc3c2cc1OC
InChIKey: XNXUJUXYVTYIGP-LJQANCHMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 481.56, ALogP 4.39, HBA 8, HBD 2, PSA 118.4, QED 0.31
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5ccc(F)cc5)c4)cc3c2cc1OC
InChIKey: OBAJYVJLNXGBOG-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 499.55, ALogP 4.53, HBA 8, HBD 2, PSA 118.4, QED 0.3
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](N)Cc5ccc(F)cc5)c4)cc3c2cc1OC
InChIKey: OBAJYVJLNXGBOG-LJQANCHMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 499.55, ALogP 4.53, HBA 8, HBD 2, PSA 118.4, QED 0.3
Compound (SMILES): CN(C)C(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: SYONYYWDEUIWEP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 540.67, ALogP 4.26, HBA 8, HBD 1, PSA 91.65, QED 0.39
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChIKey: KEJCWVGMRLCZQQ-YJBYXUATSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.48, ALogP -0.17, HBA 12, HBD 2, PSA 189.06, QED 0.15
Compound (SMILES): NC(=O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc21
InChIKey: IZSFDUMVCVVWKW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.76, ALogP 3.22, HBA 5, HBD 2, PSA 85.32, QED 0.71
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccccc1F)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: ALRHWJOEXPIOPB-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to mouse eIF4E expressed in Escherichia coli by fluorescence time-synchronized titration method in absence of KKRYDREFLLGFQFIFA
Measurement: Kd = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 471.34, ALogP -2.12, HBA 10, HBD 5, PSA 199.86, QED 0.2
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5cccc(C(F)(F)F)c5)c4)cc3c2cc1OC
InChIKey: WEKPBIWDHVJAHJ-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 549.55, ALogP 5.41, HBA 8, HBD 2, PSA 118.4, QED 0.25
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](N)Cc5cccc(C(F)(F)F)c5)c4)cc3c2cc1OC
InChIKey: WEKPBIWDHVJAHJ-LJQANCHMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 549.55, ALogP 5.41, HBA 8, HBD 2, PSA 118.4, QED 0.25
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC
InChIKey: ZWSYVXUTWLOAGF-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 520.59, ALogP 4.87, HBA 8, HBD 3, PSA 134.19, QED 0.24
Compound (SMILES): CNC(=O)Cc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: WLZGENRVUAPESL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 4058 nM (pChEMBL 5.389999866485596)
Descriptors: MW 525.66, ALogP 3.46, HBA 8, HBD 1, PSA 88.41, QED 0.4
Compound (SMILES): CONC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: NFSCWDJYPSGUKY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 542.64, ALogP 3.85, HBA 9, HBD 2, PSA 109.67, QED 0.34
Compound (SMILES): CONC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
InChIKey: BWBYDAOVOQPPDO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 1005 nM (pChEMBL 6)
Descriptors: MW 543.63, ALogP 3.24, HBA 10, HBD 2, PSA 122.56, QED 0.34
Compound (SMILES): CN(C)NC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: ZEPNWILVDWGDCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 1935 nM (pChEMBL 5.710000038146973)
Descriptors: MW 555.69, ALogP 3.77, HBA 9, HBD 2, PSA 103.68, QED 0.33
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccc(F)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
InChIKey: VLABRVWLURSKLS-XNIJJKJLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to mouse eIF4E expressed in Escherichia coli by fluorescence time-synchronized titration method in absence of KKRYDREFLLGFQFIFA
Measurement: Kd = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 471.34, ALogP -2.12, HBA 10, HBD 5, PSA 199.86, QED 0.2
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](N)Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC
InChIKey: ZWSYVXUTWLOAGF-LJQANCHMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 1324 nM (pChEMBL 5.880000114440918)
Descriptors: MW 520.59, ALogP 4.87, HBA 8, HBD 3, PSA 134.19, QED 0.24
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5ccccc5Cl)c4)cc3c2cc1OC
InChIKey: JHTBKNDSXPZVBM-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 516, ALogP 5.05, HBA 8, HBD 2, PSA 118.4, QED 0.28
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5cccc(Cl)c5)c4)cc3c2cc1OC
InChIKey: YHWXSMVLIYQGKB-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 516, ALogP 5.05, HBA 8, HBD 2, PSA 118.4, QED 0.28
Compound (SMILES): NC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: NNBQPBRMABHXMF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 512.62, ALogP 3.66, HBA 8, HBD 2, PSA 114.43, QED 0.41
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: UQBDVXGNVUOMQH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 540.67, ALogP 4.31, HBA 8, HBD 2, PSA 100.44, QED 0.36
Compound (SMILES): O=C(NCCF)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: GVOIDFSKGKJIQS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 558.66, ALogP 4.26, HBA 8, HBD 2, PSA 100.44, QED 0.33
Compound (SMILES): CC(C)NC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: LEYYPJYBFZEGQD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 554.7, ALogP 4.7, HBA 8, HBD 2, PSA 100.44, QED 0.34
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1)NC1CC1
InChIKey: DJVVXKDLVNGSNI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 552.68, ALogP 4.45, HBA 8, HBD 2, PSA 100.44, QED 0.35
Compound (SMILES): O=C(NCCO)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: ZZCOJCXQAHQFAH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by DELFIA assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 556.67, ALogP 3.28, HBA 9, HBD 3, PSA 120.67, QED 0.3