lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cccc(F)c3o2)[nH]1
InChIKey: FUDDWEBZVFYVSM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.32, ALogP 1.48, HBA 6, HBD 1, PSA 84.25, QED 0.78
Compound (SMILES): Cc1cccc2oc(Cc3nc(N4CCOCC4)cc(=O)[nH]3)nc12
InChIKey: ZJPZQLDGCXPJJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 1.65, HBA 6, HBD 1, PSA 84.25, QED 0.79
Compound (SMILES): Cc1ccc2nc(Cc3nc(N4CCOCC4)cc(=O)[nH]3)oc2c1
InChIKey: FRWYDHKWLFQYCP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 9768 nM (pChEMBL 5.010000228881836)
Descriptors: MW 326.36, ALogP 1.65, HBA 6, HBD 1, PSA 84.25, QED 0.79
Compound (SMILES): Cc1cccc2nc(Cc3nc(N4CCOCC4)cc(=O)[nH]3)oc12
InChIKey: ZCXQHOPHHNFUNN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 326.36, ALogP 1.65, HBA 6, HBD 1, PSA 84.25, QED 0.79
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(Br)cccc3o2)[nH]1
InChIKey: IFSSAUGSPHWEQC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.23, ALogP 2.1, HBA 6, HBD 1, PSA 84.25, QED 0.74
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4ccccc4)cccc3o2)[nH]1
InChIKey: WOUCSEYKFZVMNP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 7754 nM (pChEMBL 5.110000133514404)
Descriptors: MW 388.43, ALogP 3.01, HBA 6, HBD 1, PSA 84.25, QED 0.58
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cccc(-c4ccccc4)c3o2)[nH]1
InChIKey: BPJRFZYPRAUEAA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus poly-His tagged human PI3Kbeta expressed in baculovirus infected insect S21 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 388.43, ALogP 3.01, HBA 6, HBD 1, PSA 84.25, QED 0.58
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4cccs4)cccc3o2)[nH]1
InChIKey: FPAPMCJELAEURQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus poly-His tagged human PI3Kbeta expressed in baculovirus infected insect S21 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 394.46, ALogP 3.07, HBA 7, HBD 1, PSA 84.25, QED 0.57
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4ccccn4)cccc3o2)[nH]1
InChIKey: LOTXVNFTEONOCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 3333 nM (pChEMBL 5.480000019073486)
Descriptors: MW 389.42, ALogP 2.4, HBA 7, HBD 1, PSA 97.14, QED 0.57
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4cccnc4)cccc3o2)[nH]1
InChIKey: REKLOBZOKMODQD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.42, ALogP 2.4, HBA 7, HBD 1, PSA 97.14, QED 0.57
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4ccncc4)cccc3o2)[nH]1
InChIKey: WTCKFVLXIUSZBT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.42, ALogP 2.4, HBA 7, HBD 1, PSA 97.14, QED 0.57
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4ccccc4)c(F)ccc3o2)[nH]1
InChIKey: FZBMKSZVGOJNQF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus poly-His tagged human PI3Kbeta expressed in baculovirus infected insect S21 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.42, ALogP 3.14, HBA 6, HBD 1, PSA 84.25, QED 0.56
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccccc3o2)[nH]1
InChIKey: FBMOTDKLUMGRFX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus poly-His tagged human PI3Kbeta expressed in baculovirus infected insect S21 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 312.33, ALogP 1.34, HBA 6, HBD 1, PSA 84.25, QED 0.79
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccccc1
InChIKey: FPFCFOIMTFHSNY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 2133 nM (pChEMBL 5.670000076293945)
Descriptors: MW 314.35, ALogP 0.79, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cccc(S(C)(=O)=O)c3)cn2n1
InChIKey: UXKNNDLQXMAHTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of fMLP-induced neutrophil migration assay by cell based assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.37, ALogP 1.76, HBA 6, HBD 1, PSA 93.43, QED 0.79
Compound (SMILES): Nc1nc2ccc(-c3cncc(S(=O)(=O)Nc4cccc5ccccc45)c3)cn2n1
InChIKey: KRIHKJWONAPLMB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of fMLP-induced neutrophil migration assay by cell based assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.47, ALogP 3.33, HBA 7, HBD 2, PSA 115.27, QED 0.46
Compound (SMILES): Nc1nc2ccc(-c3cncc(NS(=O)(=O)c4ccc(Cl)cc4)c3)cn2n1
InChIKey: VOKYCRGMSIJYCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of fMLP-induced neutrophil migration assay by cell based assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.85, ALogP 2.83, HBA 7, HBD 2, PSA 115.27, QED 0.54
Compound (SMILES): Nc1nc2ccc(-c3cncc(S(=O)(=O)NCc4ccccc4)c3)cn2n1
InChIKey: JDIHUGWPWSWLOX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of fMLP-induced neutrophil migration assay by cell based assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.43, ALogP 1.85, HBA 7, HBD 2, PSA 115.27, QED 0.55
Compound (SMILES): CC(C)NS(=O)(=O)c1cncc(-c2ccc3nc(N)nn3c2)c1
InChIKey: ZWGKDNRURPZVIH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of fMLP-induced neutrophil migration assay by cell based assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 332.39, ALogP 1.06, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): Nc1nc2ccc(-c3cncc(S(=O)(=O)NCC4CC4)c3)cn2n1
InChIKey: XJOACNMGWUEJKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of fMLP-induced neutrophil migration assay by cell based assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.4, ALogP 1.06, HBA 7, HBD 2, PSA 115.27, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1
InChIKey: BRBGAJDUHBVSLV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using pIRS-1 as substrate preincubated for 15 mins
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 413.46, ALogP 5.3, HBA 7, HBD 0, PSA 81.17, QED 0.41
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: UEZWIGHGLPNICR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using pIRS-1 as substrate preincubated for 15 mins
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 384.41, ALogP 3.59, HBA 8, HBD 0, PSA 83.68, QED 0.49
Compound (SMILES): c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1
InChIKey: ZSSPKMADGVCZPK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using pIRS-1 as substrate preincubated for 15 mins
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 388.45, ALogP 5.42, HBA 6, HBD 0, PSA 57.38, QED 0.43
Compound (SMILES): N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIKey: AYPKOBSJMAUBFQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using pIRS-1 as substrate preincubated for 15 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 431.45, ALogP 5.44, HBA 7, HBD 0, PSA 81.17, QED 0.39
Compound (SMILES): N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIKey: FTGSDIIEHUSLHV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using pIRS-1 as substrate preincubated for 15 mins
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 413.46, ALogP 5.3, HBA 7, HBD 0, PSA 81.17, QED 0.41
Compound (SMILES): N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: DDVZOQBOMNLWSS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using pIRS-1 as substrate preincubated for 15 mins
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 427.49, ALogP 5.34, HBA 7, HBD 0, PSA 81.17, QED 0.4
Compound (SMILES): N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: WYYSOGMUPDEQEM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using pIRS-1 as substrate preincubated for 15 mins
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 445.48, ALogP 5.48, HBA 7, HBD 0, PSA 81.17, QED 0.38
Compound (SMILES): N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: MBDKLKUFQIFGCR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using pIRS-1 as substrate preincubated for 15 mins
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 370.44, ALogP 4.96, HBA 6, HBD 0, PSA 75.6, QED 0.46
Compound (SMILES): COCC1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1
InChIKey: BDRSCIWOUKYOAH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using pIRS-1 as substrate preincubated for 15 mins
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 471.54, ALogP 5.35, HBA 8, HBD 0, PSA 90.4, QED 0.33
Compound (SMILES): COC[C@@H]1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1
InChIKey: BDRSCIWOUKYOAH-OAQYLSRUSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using pIRS-1 as substrate preincubated for 15 mins
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 471.54, ALogP 5.35, HBA 8, HBD 0, PSA 90.4, QED 0.33
Compound (SMILES): COC[C@H]1COc2ccc(-c3nnc(SCc4ccc(-c5ccccc5C#N)cc4)o3)cc2O1
InChIKey: BDRSCIWOUKYOAH-NRFANRHFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using pIRS-1 as substrate preincubated for 15 mins
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 471.54, ALogP 5.35, HBA 8, HBD 0, PSA 90.4, QED 0.33
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1
InChIKey: RXRZPHQBTHQXSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as change in pIC50 by kinobeads assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 1.59, HBA 7, HBD 2, PSA 115.27, QED 0.73
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C(C)(C)C)n[nH]c2C1(C)C)c1ccccc1
InChIKey: XVBWTZHNQZHFHR-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase MARK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0L2
Assay: Inhibition of MARK1
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 427.55, ALogP 3.88, HBA 5, HBD 2, PSA 90.56, QED 0.76
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: COVMIZBBIXKPJU-FJHPWZMNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Enhancing of [3H]mazindol binding to recombinant human DAT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 454.44, ALogP 0.57, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: KZUGDLQNHMJHQU-WANRRHMFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at adenosine A3 receptor (unknown origin) expressed in serum starved CHO cells assessed as increase in cell survival after 24 hrs by propidium iodide staining-based assay
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 529, ALogP 2.52, HBA 8, HBD 4, PSA 125.19, QED 0.29
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: LYLLLJJYBWLGHW-CIZVZKTGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as increase in ERK1/2 phosphorylation after 5 mins by alphascreen assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 564.98, ALogP 2.8, HBA 8, HBD 4, PSA 125.19, QED 0.27
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(-c5ccccc5)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: XMUDTSDEEPCGFL-HDFRBTCWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at adenosine A3 receptor (unknown origin) expressed in serum starved CHO cells assessed as increase in cell survival after 24 hrs by propidium iodide staining-based assay
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 605.1, ALogP 4.19, HBA 8, HBD 4, PSA 125.19, QED 0.21
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc5ccc6cccc7ccc4c5c67)nc31)[C@H](O)[C@@H]2O
InChIKey: VNRPOGNOYODSAV-DIRPZVPLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-mediated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by alphascreen assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 653.14, ALogP 5.42, HBA 8, HBD 4, PSA 125.19, QED 0.14
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2
InChIKey: LAJAFFLJAJMYLK-CVOKMOJFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): O=C(Nn1cc([N+](=O)[O-])cn1)c1cccc(COc2ccc(Br)cc2)c1
InChIKey: XFINVNBTHCDDNO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of pan-PPAR fluormone from PPARdelta LBD by TR-FRET based LanthaScreen assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 417.22, ALogP 3.52, HBA 6, HBD 1, PSA 99.29, QED 0.49
Compound (SMILES): C=C(C)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=N/O)C[C@@H]12
InChIKey: YQICTZDGXWUAOK-FYFWQHHZSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.46, ALogP 4.51, HBA 4, HBD 1, PSA 58.89, QED 0.49
Compound (SMILES): O=C(O)[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O
InChIKey: AEMOLEFTQBMNLQ-PKKLWIBTSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 194.14, ALogP -3.13, HBA 6, HBD 5, PSA 127.45, QED 0.3
Compound (SMILES): C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIKey: YHPFWEDUGHFFTA-PNERCMSUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of recombinant human CYP3A4 using midazolam as substrate preincubated for 30 mins in presence of NADPH generating system followed by substrate addition incubated for 30 mins by LC-MS/MS analysi
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 384.52, ALogP 4.45, HBA 4, HBD 1, PSA 67.51, QED 0.78
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@@]3(CO)C4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: LPMXVESGRSUGHW-HDRVAVCDSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): CC1OC(O[C@@H]2C(O)CC(O[C@@H]3C(O)C[C@@H](OC4CC[C@]5(C)[C@H](CC[C@H]6[C@@H]5CC[C@]5(C)C(C7=CC(=O)OC7)C(O)C[C@@]65O)C4)OC3C)OC2C)CC(O)C1O
InChIKey: LKRDZKPBAOKJBT-SNXTUQRFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): O=C1CC(c2nc(-c3cccc(Cl)c3)no2)CN1c1ccc(F)cc1
InChIKey: PKRXUANONKHENC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]NAM from mGluR5
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 357.77, ALogP 4.05, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): Cc1cccc(-c2noc(C3CC(=O)N(c4ccc(F)cc4)C3)n2)c1
InChIKey: IGUGPXBOXUANHO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 337.35, ALogP 3.7, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3ccc(CO)nc3)c2C1)c1ccc(OCC(F)(F)F)nc1
InChIKey: DXYBEOOKXLMROC-KRWDZBQOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from GHS receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 459.42, ALogP 3.31, HBA 6, HBD 2, PSA 93.57, QED 0.59
Compound (SMILES): COc1cnc(-c2cccc3c2C[C@H](NC(=O)c2ccc(COCC(F)(F)F)nc2)CO3)cn1
InChIKey: LRHQXIQLHVPUNA-INIZCTEOSA-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 IonWorks HT assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.44, ALogP 3.36, HBA 7, HBD 1, PSA 95.46, QED 0.56
Compound (SMILES): CCCCC1(CCCC)N[C@@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: FOBFICSYUINKAA-XMMPIXPASA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-5) subtype
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 426.61, ALogP 7.02, HBA 2, HBD 3, PSA 56.5, QED 0.28
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCCCC4)N3)n2)cc1
InChIKey: CMKNFFUUKQPJOF-LETIRJCYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 396.54, ALogP 6.07, HBA 2, HBD 3, PSA 56.5, QED 0.39
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: WTEHMPUGVAOZBF-FYYLOGMGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human SST2 receptor expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.51, ALogP 4.91, HBA 3, HBD 3, PSA 65.73, QED 0.46
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCOC4)N3)n2)cc1
InChIKey: VIQAUCPQTICPGJ-PWOUQQLPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human Erg expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 384.48, ALogP 4.52, HBA 3, HBD 3, PSA 65.73, QED 0.49
Compound (SMILES): [O-][S+]1CCC(C2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1
InChIKey: DFCUYQJNXQZEGT-HYMMBLMBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human Erg expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.58, ALogP 4.64, HBA 3, HBD 3, PSA 79.56, QED 0.41
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NCc2cscn2)cc(-c2ccncc2)c1
InChIKey: AFWNZGMHIZENTJ-QHCPKHFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.54, ALogP 4.24, HBA 6, HBD 3, PSA 104.21, QED 0.35
Compound (SMILES): Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1
InChIKey: AUMDBEHGJRZSOO-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Identification of CSNK1A1 Inhibitors: In order to identify inhibitors of CSNK1A1, the CSNK1A1 knockdown signatures in CMap were compared to all CMap compound signatures, and resultant compounds were ranked by strength of signature similarity. The top ranked compound from this analysis (compound 1) was predicted to act as a CSNK1A1 inhibitor.The CMap prediction was confirmed using Kinomescan (FIG. 1 ). Compound 1 bound to only six out of over 400 kinases tested in the assay, including CSNK1A1.
Measurement: IC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 359.82, ALogP 2.99, HBA 7, HBD 1, PSA 88.08, QED 0.77
Compound (SMILES): Clc1cc(-c2nc(CSc3nnc(-c4ccncc4)n3C3CC3)no2)ccn1
InChIKey: FMQXAKIGOZZDAL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 coexpressed in Escherichia coli
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.88, ALogP 4.07, HBA 9, HBD 0, PSA 95.41, QED 0.35
Compound (SMILES): Clc1cc(-c2nnc(CSc3nnc(-c4ccncc4)n3C3CC3)o2)ccn1
InChIKey: HEACMNRMWPGIPI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 coexpressed in Escherichia coli
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.88, ALogP 4.07, HBA 9, HBD 0, PSA 95.41, QED 0.35
Compound (SMILES): O=C(NCc1ccncc1)c1nc(CS(=O)(=O)c2ccccc2)no1
InChIKey: NOTVTROJVYACLT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 coexpressed in Escherichia coli
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 358.38, ALogP 1.37, HBA 7, HBD 1, PSA 115.05, QED 0.71
Compound (SMILES): O=C(NCc1ccncc1)c1nnc(CS(=O)(=O)c2ccccc2)o1
InChIKey: BAAOVUUNXIWPLB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 coexpressed in Escherichia coli
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 358.38, ALogP 1.37, HBA 7, HBD 1, PSA 115.05, QED 0.71
Compound (SMILES): c1cc(-c2noc(C3CCCCC3)n2)ccn1
InChIKey: XXTHMVRJMJIERU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 coexpressed in Escherichia coli
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 229.28, ALogP 3.18, HBA 4, HBD 0, PSA 51.81, QED 0.79
Compound (SMILES): c1cc(-c2nnc(C3CCCCC3)o2)ccn1
InChIKey: QIZIZVBSJUAZHS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 coexpressed in Escherichia coli
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 229.28, ALogP 3.18, HBA 4, HBD 0, PSA 51.81, QED 0.79
Compound (SMILES): O=C(NC1CCCCC1)c1nc(CS(=O)(=O)c2ccccc2)no1
InChIKey: VOXSTMJILMNHJT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 coexpressed in Escherichia coli
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.41, ALogP 2.11, HBA 6, HBD 1, PSA 102.16, QED 0.89
Compound (SMILES): O=C(NC1CCCCC1)c1nnc(CS(=O)(=O)c2ccccc2)o1
InChIKey: RAWYQCOIQXDLOF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 coexpressed in Escherichia coli
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.41, ALogP 2.11, HBA 6, HBD 1, PSA 102.16, QED 0.89
Compound (SMILES): c1ccc(CN2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1
InChIKey: AGMZWJCXRAGFQR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 coexpressed in Escherichia coli
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.42, ALogP 3.05, HBA 5, HBD 0, PSA 45.4, QED 0.72
Compound (SMILES): Cc1cc(F)ccc1Oc1cccc2c(=O)cc(N3CCOCC3)[nH]c12
InChIKey: FZTZVNFKDPBYKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 18150 nM (pChEMBL 4.739999771118164)
Descriptors: MW 354.38, ALogP 3.6, HBA 4, HBD 1, PSA 54.56, QED 0.78
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: VRCXIJAYLCUSHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expressed in PTEN-deficient human PC3 cells by chemiluminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 364.44, ALogP 4.11, HBA 5, HBD 1, PSA 54.71, QED 0.75
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccccc3[nH]2)[nH]1
InChIKey: ZXWKRHZKUQDVJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expressed in PTEN-deficient human PC3 cells by chemiluminescence assay
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 311.35, ALogP 1.07, HBA 5, HBD 2, PSA 86.9, QED 0.76
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccccc21
InChIKey: XLESLWHDVUIEMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus poly-His tagged human PI3Kgamma expressed in baculovirus infected insect sf9 cells using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 1.08, HBA 6, HBD 1, PSA 76.04, QED 0.78
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(F)ccc3[nH]2)[nH]1
InChIKey: OZYPJCFRMNJWPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminus poly-His tagged human PI3Kbeta expressed in baculovirus infected insect S21 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 329.33, ALogP 1.21, HBA 5, HBD 2, PSA 86.9, QED 0.75
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2cc(F)ccc21
InChIKey: LXQCVNDYORNYIT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.36, ALogP 1.22, HBA 6, HBD 1, PSA 76.04, QED 0.77
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccc(F)cc21
InChIKey: HHOKAYOHVIAPCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expressed in PTEN-deficient human PC3 cells by chemiluminescence assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 343.36, ALogP 1.22, HBA 6, HBD 1, PSA 76.04, QED 0.77
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(Br)ccc3[nH]2)[nH]1
InChIKey: MXWXREUDDBTARZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 390.24, ALogP 1.84, HBA 5, HBD 2, PSA 86.9, QED 0.71
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(Cl)ccc3[nH]2)[nH]1
InChIKey: PWPZIVZLHIOULY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 345.79, ALogP 1.73, HBA 5, HBD 2, PSA 86.9, QED 0.75
Compound (SMILES): Cc1ccc2[nH]c(Cc3nc(N4CCOCC4)cc(=O)[nH]3)nc2c1
InChIKey: BKULCUVBRGHVMM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expressed in PTEN-deficient human PC3 cells by chemiluminescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 325.37, ALogP 1.38, HBA 5, HBD 2, PSA 86.9, QED 0.76
Compound (SMILES): COc1ccc2[nH]c(Cc3nc(N4CCOCC4)cc(=O)[nH]3)nc2c1
InChIKey: VFCLJXXMYKIMJJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expressed in PTEN-deficient human PC3 cells by chemiluminescence assay
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 341.37, ALogP 1.08, HBA 6, HBD 2, PSA 96.13, QED 0.74
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)[nH]1
InChIKey: WVVBTZOIMQEYLX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expressed in PTEN-deficient human PC3 cells by chemiluminescence assay
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 379.34, ALogP 2.09, HBA 5, HBD 2, PSA 86.9, QED 0.73
Compound (SMILES): CCn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccccc21
InChIKey: HDOZVDVCQITIFE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 339.4, ALogP 1.57, HBA 6, HBD 1, PSA 76.04, QED 0.78
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(F)ccc3n2C2CC2)[nH]1
InChIKey: MTHPQWCRVGFTAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.4, ALogP 2.02, HBA 6, HBD 1, PSA 76.04, QED 0.76
Compound (SMILES): COCCn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2cc(F)ccc21
InChIKey: USYJYZXMDZZHHZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expressed in PTEN-deficient human PC3 cells by chemiluminescence assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.42, ALogP 1.33, HBA 7, HBD 1, PSA 85.27, QED 0.69
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccccc3n2C2CCCCC2)[nH]1
InChIKey: FLQGKGPZQLXFCH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 393.49, ALogP 3.05, HBA 6, HBD 1, PSA 76.04, QED 0.74
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccccc3n2-c2ccccc2)[nH]1
InChIKey: JHVHZYMEYYOABD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 387.44, ALogP 2.54, HBA 6, HBD 1, PSA 76.04, QED 0.58
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccccc3n2Cc2ccccc2)[nH]1
InChIKey: SGTFKNUJAAEBRH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expressed in PTEN-deficient human PC3 cells by chemiluminescence assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 401.47, ALogP 2.6, HBA 6, HBD 1, PSA 76.04, QED 0.56
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4ccccc4)cccc3[nH]2)[nH]1
InChIKey: WOQUVNKDDWFSGT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 5503 nM (pChEMBL 5.260000228881836)
Descriptors: MW 387.44, ALogP 2.74, HBA 5, HBD 2, PSA 86.9, QED 0.56
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2c(-c3ccccc3)cccc21
InChIKey: DAIOZRXKBOQYHF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 401.47, ALogP 2.75, HBA 6, HBD 1, PSA 76.04, QED 0.57
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2cccc(-c3ccccc3)c21
InChIKey: ILFYEJCKTMDWME-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 4575 nM (pChEMBL 5.340000152587891)
Descriptors: MW 401.47, ALogP 2.75, HBA 6, HBD 1, PSA 76.04, QED 0.57
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(F)cccc3o2)[nH]1
InChIKey: VPBNCXUQXJGYFV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expressed in PTEN-deficient human PC3 cells by chemiluminescence assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 330.32, ALogP 1.48, HBA 6, HBD 1, PSA 84.25, QED 0.78
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(F)ccc3o2)[nH]1
InChIKey: DPBSWFWWWKYRFD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.32, ALogP 1.48, HBA 6, HBD 1, PSA 84.25, QED 0.78
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccc(F)cc3o2)[nH]1
InChIKey: RZFFFXNHXBKXSF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expressed in PTEN-deficient human PC3 cells by chemiluminescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 330.32, ALogP 1.48, HBA 6, HBD 1, PSA 84.25, QED 0.78
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cccc(F)c3o2)[nH]1
InChIKey: FUDDWEBZVFYVSM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expressed in PTEN-deficient human PC3 cells by chemiluminescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 330.32, ALogP 1.48, HBA 6, HBD 1, PSA 84.25, QED 0.78
Compound (SMILES): Cc1cccc2oc(Cc3nc(N4CCOCC4)cc(=O)[nH]3)nc12
InChIKey: ZJPZQLDGCXPJJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expressed in PTEN-deficient human PC3 cells by chemiluminescence assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 326.36, ALogP 1.65, HBA 6, HBD 1, PSA 84.25, QED 0.79
Compound (SMILES): Cc1ccc2nc(Cc3nc(N4CCOCC4)cc(=O)[nH]3)oc2c1
InChIKey: FRWYDHKWLFQYCP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expressed in PTEN-deficient human PC3 cells by chemiluminescence assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 326.36, ALogP 1.65, HBA 6, HBD 1, PSA 84.25, QED 0.79
Compound (SMILES): Cc1cccc2nc(Cc3nc(N4CCOCC4)cc(=O)[nH]3)oc12
InChIKey: ZCXQHOPHHNFUNN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expressed in PTEN-deficient human PC3 cells by chemiluminescence assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 326.36, ALogP 1.65, HBA 6, HBD 1, PSA 84.25, QED 0.79
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(Br)cccc3o2)[nH]1
InChIKey: IFSSAUGSPHWEQC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expressed in PTEN-deficient human PC3 cells by chemiluminescence assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 391.23, ALogP 2.1, HBA 6, HBD 1, PSA 84.25, QED 0.74
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4ccccc4)cccc3o2)[nH]1
InChIKey: WOUCSEYKFZVMNP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expressed in PTEN-deficient human PC3 cells by chemiluminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 388.43, ALogP 3.01, HBA 6, HBD 1, PSA 84.25, QED 0.58
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cccc(-c4ccccc4)c3o2)[nH]1
InChIKey: BPJRFZYPRAUEAA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 3.01, HBA 6, HBD 1, PSA 84.25, QED 0.58
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4cccs4)cccc3o2)[nH]1
InChIKey: FPAPMCJELAEURQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus poly-His tagged human PI3Kalpha expressed in baculovirus infected insect sf9 cells coexpressing p85alpha using PI(4,5)P2 as substrate preincubated with compound for 15 mins measured after 10 mins by HTRF assay
Measurement: IC50 = 4357 nM (pChEMBL 5.360000133514404)
Descriptors: MW 394.46, ALogP 3.07, HBA 7, HBD 1, PSA 84.25, QED 0.57