lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3c(-c4ccccn4)cccc3o2)[nH]1
InChIKey: LOTXVNFTEONOCW-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 = 113 nM (pChEMBL 6.949999809265137)
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 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 = 44 nM (pChEMBL 7.360000133514404)
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 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 = 47 nM (pChEMBL 7.329999923706055)
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 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 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 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 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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.35, ALogP 0.79, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1
InChIKey: BRBGAJDUHBVSLV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of P13Kgamma (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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 PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) assessed as inhibition constant
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
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: Inhibition of recombinant human DAT expressed in HEK293 cell membranes assessed as reduction in [3H]-DA uptake incubated for 22 mins by micro beta scintillation counting analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
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#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 inhibition of forskolin-mediated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by alphascreen assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
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#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 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 = 12.59 nM (pChEMBL 7.900000095367432)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin 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): 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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.46, ALogP 4.51, HBA 4, HBD 1, PSA 58.89, QED 0.49
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 3A7 (SINGLE PROTEIN), Homo sapiens
UniProt: P24462
Assay: Time dependent inhibition of recombinant human CYP3A7 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 = 64780 nM (pChEMBL 4.190000057220459)
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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
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: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 locus. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
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): COc1cnc(-c2cccc3c2C[C@H](NC(=O)c2ccc(COCC(F)(F)F)nc2)CO3)cn1
InChIKey: LRHQXIQLHVPUNA-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from CB1 receptor
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory concentration required to inhibit SRIF-14 induced reduction of cAMP in CHO-K1 cells expressing the human sst3 receptor.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
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@@H](C4CCOCC4)N3)n2)cc1
InChIKey: WTEHMPUGVAOZBF-FYYLOGMGSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity to human SST4 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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 384.48, ALogP 4.52, HBA 3, HBD 3, PSA 65.73, QED 0.49
Compound (SMILES): Clc1cc(-c2nc(CSc3nnc(-c4ccncc4)n3C3CC3)no2)ccn1
InChIKey: FMQXAKIGOZZDAL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 coexpressed in Escherichia coli
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
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 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 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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 coexpressed in Escherichia coli
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
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 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 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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 coexpressed in Escherichia coli
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
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 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 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 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 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 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 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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by patch clamp assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using PIP2 as substrate preincubated for 20 mins followed by substrate and ATP addition and measured after 20 mins by biotinylated-PIP3 based alphascreen assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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 PI3Kbeta (unknown origin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 364.44, ALogP 4.11, HBA 5, HBD 1, PSA 54.71, QED 0.75
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccccc21
InChIKey: XLESLWHDVUIEMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of poly-His tagged human PI3Kdelta 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 = 1395 nM (pChEMBL 5.860000133514404)
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 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 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 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 = 16 nM (pChEMBL 7.800000190734863)
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 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 = 85 nM (pChEMBL 7.070000171661377)
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 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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 345.79, ALogP 1.73, HBA 5, HBD 2, PSA 86.9, QED 0.75
Compound (SMILES): CCn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccccc21
InChIKey: HDOZVDVCQITIFE-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 = 26 nM (pChEMBL 7.579999923706055)
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 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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 369.4, ALogP 2.02, HBA 6, HBD 1, PSA 76.04, QED 0.76
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3ccccc3n2C2CCCCC2)[nH]1
InChIKey: FLQGKGPZQLXFCH-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 = 142 nM (pChEMBL 6.849999904632568)
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 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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 387.44, ALogP 2.54, HBA 6, HBD 1, PSA 76.04, QED 0.58
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 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 = 65 nM (pChEMBL 7.190000057220459)
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 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 = 26 nM (pChEMBL 7.579999923706055)
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 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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 401.47, ALogP 2.75, HBA 6, HBD 1, PSA 76.04, QED 0.57
Compound (SMILES): O=c1cc(N2CCOCC2)nc(Cc2nc3cc(F)ccc3o2)[nH]1
InChIKey: DPBSWFWWWKYRFD-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 330.32, ALogP 1.48, HBA 6, HBD 1, PSA 84.25, QED 0.78
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 human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expressed in PTEN-deficient human PC3 cells by chemiluminescence assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
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 human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expressed in PTEN-deficient human PC3 cells by chemiluminescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 394.46, ALogP 3.07, HBA 7, HBD 1, PSA 84.25, 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 human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expressed in PTEN-deficient human PC3 cells by chemiluminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expressed in PTEN-deficient human PC3 cells by chemiluminescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 312.33, ALogP 1.34, HBA 6, HBD 1, PSA 84.25, QED 0.79
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 GSK-3 beta using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate incubated for 90 mins by LANCE method relative to control
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.48, ALogP 5.48, HBA 7, HBD 0, PSA 81.17, QED 0.38
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 PAK 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BTW9
Assay: Inhibition of PAK4 in mouse NIH3T3 cells assessed as reduction in phosphorylated GEF-H1 accumulation incubated for 30 mins by immunoblotting analysis
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Enhancing of [125I]RTI-55 binding to recombinant human NET 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 = 1760 nM (pChEMBL 5.75)
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#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 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 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 564.98, ALogP 2.8, HBA 8, HBD 4, PSA 125.19, QED 0.27
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan 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): 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: Inactivation of CYP3A4 in human liver microsomes assessed as inhibition constant using midazolam as substrate preincubated for 5 mins followed by beta-NADP addition for 15 mins and midazolam addition after 10 mins in presence of NADPH-generating system by LC-MS/MS analysis
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
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: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
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): CCCCC1(CCCC)N[C@@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: FOBFICSYUINKAA-XMMPIXPASA-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 = 150 nM (pChEMBL 6.820000171661377)
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@@H](C4CCOCC4)N3)n2)cc1
InChIKey: WTEHMPUGVAOZBF-FYYLOGMGSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to human SST5 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): Cc1cc(F)ccc1Oc1cccc2c(=O)cc(N3CCOCC3)[nH]c12
InChIKey: FZTZVNFKDPBYKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate preincubated for 20 mins followed by substrate and ATP addition and measured after 20 mins by biotinylated-PIP3 based alphascreen assay
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 364.44, ALogP 4.11, HBA 5, HBD 1, PSA 54.71, QED 0.75
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccccc21
InChIKey: XLESLWHDVUIEMT-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 = 99 nM (pChEMBL 7)
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 human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expressed in PTEN-deficient human PC3 cells by chemiluminescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 329.33, ALogP 1.21, HBA 5, HBD 2, PSA 86.9, QED 0.75
Compound (SMILES): N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: WYYSOGMUPDEQEM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK-3 alpha using Ulight-CFFKNIVTPRTPPPSQGK-amide substrate incubated for 60 mins by LANCE method relative to control
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 445.48, ALogP 5.48, HBA 7, HBD 0, PSA 81.17, QED 0.38
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Enhancing of [3H]mazindol binding to recombinant human NET 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.44, ALogP 0.57, HBA 8, HBD 4, PSA 125.19, QED 0.43
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone/midazolam 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): 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: Inactivation of recombinant human CYP3A4 assessed as inhibition constant using midazolam as substrate preincubated for 5 mins followed by beta-NADP addition for 15 mins and midazolam addition after 10 mins in presence of NADPH-generating system by LC-MS/MS analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
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: 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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
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: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): Cc1cccc(-c2noc(C3CC(=O)N(c4ccc(F)cc4)C3)n2)c1
InChIKey: IGUGPXBOXUANHO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
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): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: WTEHMPUGVAOZBF-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Displacement of [125I]SS-14 from mouse SST3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 398.51, ALogP 4.91, HBA 3, HBD 3, PSA 65.73, QED 0.46
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: VRCXIJAYLCUSHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 364.44, ALogP 4.11, HBA 5, HBD 1, PSA 54.71, QED 0.75
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccccc21
InChIKey: XLESLWHDVUIEMT-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 325.37, ALogP 1.08, HBA 6, HBD 1, PSA 76.04, QED 0.78
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 GSK3B
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 445.48, ALogP 5.48, HBA 7, HBD 0, PSA 81.17, QED 0.38
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of recombinant human NET expressed in HEK293 cell membranes assessed as reduction in [3H]-norepinephrine uptake incubated for 22 mins by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.44, ALogP 0.57, HBA 8, HBD 4, PSA 125.19, QED 0.43
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: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin) by cell based assay
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): Cc1cccc(-c2noc(C3CC(=O)N(c4ccc(F)cc4)C3)n2)c1
InChIKey: IGUGPXBOXUANHO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 337.35, ALogP 3.7, HBA 4, HBD 0, PSA 59.23, QED 0.73
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Antagonist activity at mouse SST3 receptor expressed in CHO cells assessed as inhibition of forskolin/SS-14-stimulated cAMP accumulation preincubated for 15 mins before SS-14 challenge measured after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.51, ALogP 4.91, HBA 3, HBD 3, PSA 65.73, QED 0.46
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: VRCXIJAYLCUSHC-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)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 364.44, ALogP 4.11, HBA 5, HBD 1, PSA 54.71, QED 0.75
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccccc21
InChIKey: XLESLWHDVUIEMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha-mediated Akt phosphorylation at Ser473 residue expressed in human H460 cells after 0.5 to 2 hrs by Western blot analysis
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): 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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Enhancing of [125I]RTI-55 binding to recombinant human SERT 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.44, ALogP 0.57, HBA 8, HBD 4, PSA 125.19, QED 0.43
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: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK phosphorylation in human HCC827 cells after 2 to 2.5 hrs by immunoblot analysis
Measurement: IC50 = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): Cc1cccc(-c2noc(C3CC(=O)N(c4ccc(F)cc4)C3)n2)c1
InChIKey: IGUGPXBOXUANHO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.35, ALogP 3.7, HBA 4, HBD 0, PSA 59.23, QED 0.73
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 1 (SINGLE PROTEIN), Mus musculus
UniProt: P30873
Assay: Binding affinity to mouse SST1 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 4.91, HBA 3, HBD 3, PSA 65.73, QED 0.46
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: VRCXIJAYLCUSHC-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) in the presence of ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 364.44, ALogP 4.11, HBA 5, HBD 1, PSA 54.71, QED 0.75
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccccc21
InChIKey: XLESLWHDVUIEMT-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 mouse MEF-3T3 cells after 0.5 to 2 hrs by Western blot analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 325.37, ALogP 1.08, HBA 6, HBD 1, PSA 76.04, QED 0.78
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Enhancing of [3H]mazindol binding to recombinant human SERT 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.44, ALogP 0.57, HBA 8, HBD 4, PSA 125.19, QED 0.43
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: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of human Rsk4
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
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), Mus musculus
UniProt: P30875
Assay: Binding affinity to mouse SST2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 4.91, HBA 3, HBD 3, PSA 65.73, QED 0.46
Compound (SMILES): Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccccc21
InChIKey: XLESLWHDVUIEMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta-mediated Akt phosphorylation at Ser473 residue expressed in mouse MEF-3T3 cells after 0.5 to 2 hrs by Western blot analysis
Measurement: IC50 = 2655 nM (pChEMBL 5.579999923706055)
Descriptors: MW 325.37, ALogP 1.08, HBA 6, HBD 1, PSA 76.04, QED 0.78