lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(Cc2nnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)C[C@H](C)O1
InChIKey: XIVPHQUBCBYMGT-GASCZTMLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 4.37, HBA 6, HBD 2, PSA 95.86, QED 0.44
Compound (SMILES): Cc1nc(C(=O)Nc2cc(-c3ccnc4[nH]ccc34)cc3[nH]ncc23)cs1
InChIKey: ADAJQVJOFYMYEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma-mediated Akt phosphorylation in T cells by flow cytometry
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 374.43, ALogP 4.12, HBA 5, HBD 3, PSA 99.35, QED 0.44
Compound (SMILES): O=C(CN1CCOCC1)Nc1cc(-c2cc(F)cc3[nH]ccc23)cc2[nH]ncc12
InChIKey: XUTPKSHNHRAWKD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 393.42, ALogP 3.12, HBA 4, HBD 3, PSA 86.04, QED 0.5
Compound (SMILES): Cc1nc(C(=O)Nc2cc(-c3cnc4[nH]nc(S(C)(=O)=O)c4c3)cc3[nH]ncc23)cs1
InChIKey: OGBWTUOSFVUOIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 453.51, ALogP 2.92, HBA 8, HBD 3, PSA 146.38, QED 0.38
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2scc(C)c2c1=O
InChIKey: VMYVAQKSGIQKPD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by cell-based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 513.56, ALogP 4.35, HBA 10, HBD 2, PSA 124.74, QED 0.36
Compound (SMILES): COc1cc2c(CC3CCCC(C)C3)c(C(=O)Nc3nn[nH]n3)sc2cc1C
InChIKey: VFNNESNZARAGRT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 399.52, ALogP 4.35, HBA 6, HBD 2, PSA 92.79, QED 0.67
Compound (SMILES): O=C(Nc1nn[nH]n1)c1cnc(N2CCOCC2)nc1OC1CCCCCC1
InChIKey: KTPKFJPJRYZTMP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 388.43, ALogP 1.18, HBA 9, HBD 2, PSA 131.04, QED 0.72
Compound (SMILES): O=C(NCC(=O)N1CCCC1)Nc1nc2ccc(-c3cncc(C(F)(F)F)c3)cn2n1
InChIKey: RZBWNPCSTXVOPL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 433.39, ALogP 2.55, HBA 6, HBD 2, PSA 104.52, QED 0.66
Compound (SMILES): CC(=O)NCCNS(=O)(=O)c1ccc(-c2sc(NC(C)=O)nc2C)o1
InChIKey: SXNPGCACTUWHLZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 386.46, ALogP 1.08, HBA 7, HBD 3, PSA 130.4, QED 0.61
Compound (SMILES): CCOC(=O)CCNC(=O)Nc1nc2c(s1)CN(c1cnc(Cl)c(OC)c1)CC2
InChIKey: MOVQWBBLACTWID-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.93, ALogP 2.84, HBA 8, HBD 2, PSA 105.68, QED 0.5
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3cncc(C(F)(F)F)c3)cc2s1
InChIKey: WIYSJQLHHOXWOR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 366.37, ALogP 4.52, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): CCN(CC)C(=O)c1cccc(Nc2nc3ccc(-c4cncc(OC)c4)cc3s2)n1
InChIKey: KIULGSBTOQMNRH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 433.54, ALogP 4.99, HBA 7, HBD 1, PSA 80.24, QED 0.44
Compound (SMILES): COc1ccc(-c2nn(C)c3nc(N)nc(NCc4ccccc4)c23)cc1F
InChIKey: ZDSDDXMAPQKSTN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 378.41, ALogP 3.37, HBA 7, HBD 2, PSA 90.88, QED 0.55
Compound (SMILES): Nc1ncc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)nc1C(=O)c1cccnc1
InChIKey: OIUSEOHHFQQDOP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 465.92, ALogP 3.81, HBA 7, HBD 2, PSA 127.93, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NC2=Nc3cc(N4CCOCC4)ccc3C3=NCCN23)cn1
InChIKey: FVDOKSHTMIWXIT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 433.47, ALogP 1.37, HBA 8, HBD 2, PSA 111.52, QED 0.76
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)N[C@@H](C)C(=O)OC3CCCC3)c2)s1
InChIKey: OVAKYASJQOGKSZ-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 486.02, ALogP 3.88, HBA 7, HBD 2, PSA 114.46, QED 0.57
Compound (SMILES): CC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1C1CCC(C(=O)N[C@H]3CC[C@H](N4CCCC4)CC3)CC1)CC2
InChIKey: OGJQOWBMJLZSAF-PRIVJKKNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 550.77, ALogP 5.2, HBA 7, HBD 2, PSA 92.15, QED 0.52
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc3ncnc(N4CCC(C(F)(F)F)CC4)c3n2)S1
InChIKey: SHJWCNWPFZYSSY-GHXNOFRVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta-mediated AKT phosphorylation in mouse Raw 264.7 cells by immunoassay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 409.39, ALogP 3.13, HBA 7, HBD 1, PSA 88.08, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc3c(n2)N(C2=NC(=O)C(C)(C)S2)CCO3)cc1OC
InChIKey: QGUMXKVMZZBUEL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 399.47, ALogP 3.37, HBA 7, HBD 0, PSA 73.25, QED 0.78
Compound (SMILES): Cn1cc(-c2ccc3c(c2)N(C2=NC4CC(C)(C)NC(=O)C4S2)CCO3)cn1
InChIKey: JYDJBPGMWFAOJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in neutrophil assessed as inhibition of superoxide production by cell-based assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 397.5, ALogP 2.42, HBA 7, HBD 1, PSA 71.75, QED 0.8
Compound (SMILES): c1ccc2c(N3CCOCC3)nc(-c3cccc4[nH]ccc34)cc2c1
InChIKey: NTTUVIVSZDBDRW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 329.4, ALogP 4.22, HBA 3, HBD 1, PSA 41.15, QED 0.6
Compound (SMILES): CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1
InChIKey: MCIDWGZGWVSZMK-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) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 440.55, ALogP 4.89, HBA 5, HBD 2, PSA 76.98, QED 0.41
Compound (SMILES): COc1ccc(-c2cc(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(C)(=O)=O
InChIKey: SDKPPLPIRKHEAM-IYBDPMFKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 511.6, ALogP 3.87, HBA 8, HBD 2, PSA 122.58, QED 0.38
Compound (SMILES): CC(c1oc2ccccc2c(=O)c1-c1cccc(F)c1)n1cnc2c(N)ncnc21
InChIKey: LQJLKCJAFNRSIS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 401.4, ALogP 3.93, HBA 7, HBD 1, PSA 99.83, QED 0.49
Compound (SMILES): C#Cc1cccc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(Cc3cccc(OC)c3)c(=O)c12
InChIKey: YSQFSEVNOOJNRC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition Assay: PI3 kinases catalyse the phosphorylation of phosphatidylinositol 4,5-biphosphate (PIP2) to phosphatidylinositol 3,4,5-triphosphate (PIP3) in the presence of ATP and Mg2+ ions. The PIP3 product can be detected by displacement of biotin-PIP3 from energy transfer complexes consisting of europium labelled anti-GST monoclonal antibody, a GST-tagged Pleckstrin homology (PH) domain, biotinylated PIP3 and streptavidin-allophycocyanin (APC) by the time-resolved fluorescence resonance energy transfer (TR-FRET) (HTRF® PI3K enzyme assay, Millipore). Excitation (330 nm) of europium in the complex results in an energy transfer to the APC and a fluorescent emission at 665 nm although europium itself emits at its characteristic 620 nm. The PIP3 product formed by PI3K activity displaces biotin-PIP3 from the complex and results in a loss of energy transfer (decreasing signal). The compound to be tested was added, at the desired final concentrations, to a mixture of PIP2 substrate and recombinant PI3 kinase α, δ or γ enzymes (Millipore), and the mixture incubated for 2 hr at RT. Following this incubation period, ATP (20 μM) was added to the enzyme/compound/PIP2 substrate mixture and the resulting mixture was incubated for 30 min at RT. A stopping solution containing biotinylated PIP3 and the detection mix containing the GST tagged GRP1 pleckstrin homology (PH) domain and fluorophores were then added and the mixture was incubated at RT for 15-18 hr, prior to detection in a fluorescence microplate reader (Varioskan® Flash, ThermoFisher Scientific).
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 529.56, ALogP 3.58, HBA 10, HBD 2, PSA 133.97, QED 0.31
Compound (SMILES): Cc1csc2nc([C@H](C)Nc3ncnc4[nH]cnc34)c(-c3cccc(F)c3)c(=O)n12
InChIKey: RSIWALKZYXPAGW-NSHDSACASA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: TAM Kinase Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% NP-40 and 2 mM DTT. 0.1 ul test compounds dissolved in DMSO were transferred from compound plates to white 384-well assay plates (Greiner LUMITRAC plates). The final concentration of DMSO was 1.25%. Enzyme solutions of 5.1 nM phosphor-Axl (see Axl autophosphorylation assay above), or 0.0625 nM c-Mer (Carna Biosciences, 08-108), or 0.366 nM Tyro3 (Life Technologies, PR7480A) were prepared in assay buffer. A 1 mM stock solution of peptide substrate Biotin-EQEDEPEGDYFEWLE-amide SEQ ID NO: 1 (Quality Controlled Biochemicals, MA) dissolved in DMSO was diluted to 1 uM in assay buffer containing 2000 uM ATP. 4 ul enzyme solution (or assay buffer for the enzyme blank) was added to the appropriate wells in each plate, and then 4 ul/well substrate solution was added to initiate the reaction. The plate was protected from light and incubated at room temperature for 60 min. The reaction was stopped by adding 4 ul detection solution containing 50 mM Tris-HCl, pH7.8, 150 mM NaCl, 0.05% BSA, 45 mM EDTA, 180 nM SA-APC (Perkin Elmer, CR130-100) and 3 nM Eu¿W1024 anti-phosphotyrosine PY20 (Perkin Elmer, AD0067). The plate was incubated for 1 h at room temperature, and HTRF (homogenous time resolved fluorescence) signal was measured on a PHERAstar FS plate reader (BMG labtech). Percentage of inhibition was calculated for each concentration and IC50 value was generated from curve fitting with GraphPad Prism software.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 421.46, ALogP 3.71, HBA 8, HBD 2, PSA 100.86, QED 0.46
Compound (SMILES): Cc1cccn2c(C(C)Nc3ncnc4[nH]cnc34)c(-c3cc(F)cc(F)c3)nc12
InChIKey: CPTIBQXPYIQVLM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta-mediated AKT phosphorylation in human Ramos cells by ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 405.41, ALogP 4.43, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)c1cc(Cl)c2cncn2c1-c1cccc(F)c1
InChIKey: VGHYNTJVONZAKN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta-mediated AKT phosphorylation in human Ramos cells by ELISA
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 407.84, ALogP 4.63, HBA 6, HBD 2, PSA 83.79, QED 0.45
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1
InChIKey: KRDULPYOVRWKMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: TAM Kinase Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% NP-40 and 2 mM DTT. 0.1 ul test compounds dissolved in DMSO were transferred from compound plates to white 384-well assay plates (Greiner LUMITRAC plates). The final concentration of DMSO was 1.25%. Enzyme solutions of 5.1 nM phosphor-Axl (see Axl autophosphorylation assay above), or 0.0625 nM c-Mer (Carna Biosciences, 08-108), or 0.366 nM Tyro3 (Life Technologies, PR7480A) were prepared in assay buffer. A 1 mM stock solution of peptide substrate Biotin-EQEDEPEGDYFEWLE-amide SEQ ID NO: 1 (Quality Controlled Biochemicals, MA) dissolved in DMSO was diluted to 1 uM in assay buffer containing 2000 uM ATP. 4 ul enzyme solution (or assay buffer for the enzyme blank) was added to the appropriate wells in each plate, and then 4 ul/well substrate solution was added to initiate the reaction. The plate was protected from light and incubated at room temperature for 60 min. The reaction was stopped by adding 4 ul detection solution containing 50 mM Tris-HCl, pH7.8, 150 mM NaCl, 0.05% BSA, 45 mM EDTA, 180 nM SA-APC (Perkin Elmer, CR130-100) and 3 nM Eu¿W1024 anti-phosphotyrosine PY20 (Perkin Elmer, AD0067). The plate was incubated for 1 h at room temperature, and HTRF (homogenous time resolved fluorescence) signal was measured on a PHERAstar FS plate reader (BMG labtech). Percentage of inhibition was calculated for each concentration and IC50 value was generated from curve fitting with GraphPad Prism software.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 419.85, ALogP 4.93, HBA 6, HBD 2, PSA 92.27, QED 0.43
Compound (SMILES): Cn1c(C(=O)NCC(F)(F)F)nc2c(N3CCC(n4c(=O)[nH]c5ncccc54)CC3)ncnc21
InChIKey: KZYGZJBRRBJVCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 475.44, ALogP 1.53, HBA 9, HBD 2, PSA 126.62, QED 0.46
Compound (SMILES): Cc1cccc2cc(Cn3cnc4c(N)ncnc43)c(N(C)CC3CCCN3C)nc12
InChIKey: VFXTZCPBDJHFLR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 416.53, ALogP 2.84, HBA 8, HBD 1, PSA 88.99, QED 0.54
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: IFSDAJWBUCMOAH-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta (unknown origin)
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.43, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.45
Compound (SMILES): Cc1cccc2nc(C(C)n3cnc4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
InChIKey: QNIRTQZHXPSGMQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 397.44, ALogP 3.03, HBA 8, HBD 1, PSA 104.51, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)c2c(C)oc3ncn(CC(C)C)c(=O)c23)cc1
InChIKey: XTZYDJFXBJTGSY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 355.39, ALogP 3.21, HBA 6, HBD 1, PSA 86.36, QED 0.76
Compound (SMILES): CC(=O)[N-]c1nc(C)c(-c2csc(C(=O)Nc3nnn[nH]3)n2)s1.[K+]
InChIKey: LVWQRKFUGWZCGY-UHFFFAOYSA-M
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 350.39, ALogP 1.3, HBA 9, HBD 3, PSA 138.44, QED 0.64
Compound (SMILES): O=C1NC(=S)SC1Cc1ccc2c(c1)N(Cc1ccc(F)c(Cl)c1)C(=O)CO2
InChIKey: TVGFNCNXPPOUII-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 436.92, ALogP 3.46, HBA 5, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(C4CCCC4)c4ncnc(N)c34)cc2s1
InChIKey: VLJBDXXWPQCWCH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 393.48, ALogP 3.76, HBA 8, HBD 2, PSA 111.61, QED 0.55
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: XWHQPBKSJATHQB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by cell-based proliferation assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 506.54, ALogP 4.89, HBA 8, HBD 2, PSA 111.85, QED 0.35
Compound (SMILES): CN(C)CCCOc1cccc2c1nc(C(F)F)n2-c1nc(OC2CCN(C(=O)CCl)CC2)nc(N2CCOCC2)n1
InChIKey: BJAYOLPEZVHSLS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 609.08, ALogP 2.92, HBA 11, HBD 0, PSA 110.97, QED 0.24
Compound (SMILES): OCCn1cnc2c(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)nc21
InChIKey: QFOCMNUYDYTUPQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 415.4, ALogP 1.93, HBA 9, HBD 1, PSA 94.12, QED 0.53
Compound (SMILES): Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCc1ccccc1
InChIKey: FEAHSVWAGDLERI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 339.4, ALogP 2.88, HBA 5, HBD 1, PSA 77.13, QED 0.78
Compound (SMILES): COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(CN(C)C)cc2)cc(OC)c1
InChIKey: HLAUOPORXZBGKY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human PBMC assessed as inhibition of anti-IgM-induced AKT phosphorylation by FACS analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 493.59, ALogP 4.25, HBA 8, HBD 2, PSA 105.68, QED 0.36
Compound (SMILES): CN(C)CC(=O)N[C@H]1CC[C@H](Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: OBDDEQXAEVVWAT-QAQDUYKDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human B-cells assessed as inhibition of anti-IgM-induced thymidine incorporation by radiometry
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 529.6, ALogP 2.39, HBA 10, HBD 2, PSA 113.33, QED 0.45
Compound (SMILES): Cc1nc2ccccc2n1-c1nc(N2CCOCC2)c2oc(CN3CCN(C(C)(C)C(N)=O)CC3)cc2n1
InChIKey: JTXJODWPTYQWFN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as inhibition of CD69 production in B lymphocyte by immunoassay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 518.62, ALogP 2.09, HBA 10, HBD 1, PSA 118.78, QED 0.41
Compound (SMILES): CC1=CC(NC(=O)CCNC(=O)Nc2nc(C)c(-c3ccc(-n4cccn4)cc3)s2)=NC1
InChIKey: GDCLFZCJOSSQDX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by scintillation counting method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.54, ALogP 3.29, HBA 7, HBD 3, PSA 113.3, QED 0.54
Compound (SMILES): C[C@@H](c1nc2ccsc2c(=O)n1-c1ccccc1)n1cnc2c(N)ncnc21
InChIKey: MHPVRYQHDKYIDU-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 389.44, ALogP 2.78, HBA 9, HBD 1, PSA 104.51, QED 0.51
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1nc2ccsc2c(=O)n1-c1ccccc1
InChIKey: OMURHYASVBANRY-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 389.44, ALogP 3.29, HBA 8, HBD 2, PSA 101.38, QED 0.49
Compound (SMILES): CC(c1nc2cccnc2c(=O)n1-c1ccccc1)n1cnc2c(N)ncnc21
InChIKey: VUQMYUUPDWGKJJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in neutrophil assessed as elastase release by cell-based assay
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 384.4, ALogP 2.11, HBA 9, HBD 1, PSA 117.4, QED 0.51
Compound (SMILES): CC(c1nc2c(c(Br)nn2C)c(=O)n1-c1ccccc1)n1cnc2c(N)ncnc21
InChIKey: CPQLXZTVSCHWPG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in neutrophil assessed as elastase release by cell-based assay
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 466.3, ALogP 2.21, HBA 10, HBD 1, PSA 122.33, QED 0.43
Compound (SMILES): Cc1cccc2nc(-c3ccccc3Cl)c(Cn3nc(C#N)c4c(N)ncnc43)nc12
InChIKey: NBTFOALAEXARNT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in B-cells by proliferation assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.87, ALogP 3.9, HBA 8, HBD 1, PSA 119.19, QED 0.46
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1cc2cccc(Cl)c2nc1-c1cscn1
InChIKey: KZYADSWFDHYKII-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in B-cells by proliferation assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 407.89, ALogP 4.85, HBA 7, HBD 2, PSA 92.27, QED 0.44
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1-c1ccc(O)cc1
InChIKey: IHPFVYXNHLEYGV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: Ki = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 525.56, ALogP 6.23, HBA 7, HBD 2, PSA 83.4, QED 0.28
Compound (SMILES): Cc1ccc(S(C)(=O)=O)c(-c2nc3cc(F)cc(F)c3c(N3CC(C)(C)c4ncc(N5CCOCC5)cc43)c2C)c1
InChIKey: UTGXNWZGHBVBBO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 578.69, ALogP 5.86, HBA 7, HBD 0, PSA 75.63, QED 0.3
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(NCCS(C)(=O)=O)c1-c1ccccc1
InChIKey: UTIUYGXIWRQSMG-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: Ki = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 505.58, ALogP 3.91, HBA 9, HBD 3, PSA 146.68, QED 0.32
Compound (SMILES): Cc1cccc2nc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3ccccc3)c(=O)n12
InChIKey: BGZVIUZOGAWXHP-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 397.44, ALogP 3.09, HBA 8, HBD 2, PSA 121.99, QED 0.54
Compound (SMILES): C[C@H](Nc1nc(N)ncc1Cl)c1cc2cccc(Cl)c2nc1-c1ccccn1
InChIKey: BIRVZWFKLATGSX-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 105.9 nM (pChEMBL 6.96999979019165)
Descriptors: MW 411.3, ALogP 5.15, HBA 6, HBD 2, PSA 89.61, QED 0.48
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccccc1
InChIKey: UOKYCGVSKJAHTC-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 373.4, ALogP 3.58, HBA 7, HBD 2, PSA 105.44, QED 0.57
Compound (SMILES): CNc1nc(C)c2cc(-c3cc(O)cc(F)c3)ccc2n1
InChIKey: QZKQBBNZMHNNMQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 283.31, ALogP 3.49, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4C)c4ncnc(N)c34)cc2s1
InChIKey: UHZBJJRBPXOONG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 586.68, ALogP 5.61, HBA 10, HBD 2, PSA 133.61, QED 0.27
Compound (SMILES): Cc1cccc2cc(C(C)Nc3ncnc4[nH]cnc34)nc(OC3CCN(C)CC3)c12
InChIKey: FIANSBOCDIOYRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in B-cells by proliferation assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 417.52, ALogP 3.86, HBA 7, HBD 2, PSA 91.85, QED 0.51
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc3c(c2)OC(F)(F)O3)S1
InChIKey: SRLVNYDXMUGOFI-XBXARRHUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 285.23, ALogP 2.33, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: FKCUBZTUTDWHIN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 530.65, ALogP 2.89, HBA 8, HBD 1, PSA 94.66, QED 0.42
Compound (SMILES): CN(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: FUFSMSPXQAGYLS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as inhibition of CD69 production in B lymphocyte by immunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 476.65, ALogP 4.2, HBA 7, HBD 1, PSA 60.52, QED 0.47
Compound (SMILES): CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C4CCS(=O)(=O)CC4)C3)n(C)c2n1
InChIKey: XRLOEZGWBZHADC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as inhibition of CD69 production in B lymphocyte by immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 580.72, ALogP 2.3, HBA 12, HBD 0, PSA 120.5, QED 0.34
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C(=O)C(C)C)C3)n(C)c2n1
InChIKey: KDXGIMDDVFVVKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as expression of CD69 in B cell preincubated for 1 hr by flow cytometry
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 504.6, ALogP 2.35, HBA 10, HBD 0, PSA 103.43, QED 0.39
Compound (SMILES): COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)cc3)c1)N(C)CC2
InChIKey: BURJAQFYNVMZDV-FIRIVFDPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current expressed in HEK293 cells at + 60 mV holding potential by patch clamp assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 610.75, ALogP 6.46, HBA 8, HBD 2, PSA 83.86, QED 0.22
Compound (SMILES): CCOC(=O)C(=O)N(Cc1cccc(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2.O=C(O)C(F)(F)F
InChIKey: IQFITARWXVUAEO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 expressed in Sf9 insect cells assessed as inhibition of poly(Glu,Tyr) 4:1 substrate phosphorylation by radiometric assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 534.59, ALogP 3.87, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(CC(=O)O)Cc3cc(F)cc(F)c3)cc21.O=C(O)C(F)(F)F
InChIKey: RQVZPDAJZSYVJO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 expressed in Sf9 insect cells assessed as inhibition of poly(Glu,Tyr) 4:1 substrate phosphorylation by radiometric assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 510.54, ALogP 4.01, HBA 6, HBD 3, PSA 112.11, QED 0.29
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)OC[C@H](COc1ccc(C(=N)N)cc1)O2
InChIKey: TVKPLGVIMIGLSZ-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 489.53, ALogP 3.29, HBA 7, HBD 2, PSA 124.17, QED 0.22
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)OCC(COc1ccc(C(=N)N)cc1)O2
InChIKey: TVKPLGVIMIGLSZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 489.53, ALogP 3.29, HBA 7, HBD 2, PSA 124.17, QED 0.22
Compound (SMILES): CC(C)c1ccccc1N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1=O
InChIKey: GPKBIZZVLUSBNO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 391.3, ALogP 4.61, HBA 2, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): Cc1cc(F)ccc1N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1=O
InChIKey: XQTPGAYBQGXMQL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.23, ALogP 3.93, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1cc(F)cc(C)c1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O
InChIKey: IDSKYAIUKADBAS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.81, ALogP 3.61, HBA 2, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): Cc1cc(F)cc(C)c1N1CCN(Cc2ccc(Cl)cc2Cl)C(=O)C1=O
InChIKey: MVSZQOCDPARYJV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 395.26, ALogP 4.12, HBA 2, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): Cc1cc(F)cc(C)c1N1CCN(Cc2cccc(C(F)(F)F)c2Cl)C(=O)C1=O
InChIKey: JHDXMDGNYLMZOC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 428.81, ALogP 4.49, HBA 2, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): Cc1cc(F)cc(C)c1N1CCN(Cc2cccc(Cl)c2Cl)C(=O)C1=O
InChIKey: KEMVCZNCXXBHMR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 395.26, ALogP 4.12, HBA 2, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): Cc1cc(F)cc(C)c1N1CCN(Cc2ccc(F)c(F)c2F)C(=O)C1=O
InChIKey: XZJWQHAYOXXHNJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 380.34, ALogP 3.24, HBA 2, HBD 0, PSA 40.62, QED 0.47
Compound (SMILES): Cc1ccc(N2CCOCC2)cc1N1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O
InChIKey: CDUCIDFYKNEFHA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.9, ALogP 3.99, HBA 4, HBD 0, PSA 53.09, QED 0.66
Compound (SMILES): CN1C(=O)N(c2cncnc2)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: BXVHTTDJUMKCIA-ZDUSSCGKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 413.79, ALogP 2.71, HBA 4, HBD 1, PSA 78.43, QED 0.84
Compound (SMILES): CN1C(=O)N(c2cncnc2)C[C@H]1C(=O)NCc1ccc(Cl)cc1Cl
InChIKey: DVEIJXUNEOLKDC-AWEZNQCLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.24, ALogP 2.34, HBA 4, HBD 1, PSA 78.43, QED 0.88
Compound (SMILES): CN1C(=O)N(c2cncnc2)C[C@H]1C(=O)NCc1ccc(F)cc1Cl
InChIKey: HMARNFKTIPBGQM-AWEZNQCLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 363.78, ALogP 1.83, HBA 4, HBD 1, PSA 78.43, QED 0.9
Compound (SMILES): CN1C(=O)N(CCCN2CCOCC2)CC1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: DQNHJFRJZMRWOI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 462.9, ALogP 2.43, HBA 4, HBD 1, PSA 65.12, QED 0.68
Compound (SMILES): Cc1cc(F)cc(C)c1N1CCN(Cc2ccc(F)cc2C(F)(F)F)C(=O)C1=O
InChIKey: LELSZNPIBYBSAI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 412.36, ALogP 3.98, HBA 2, HBD 0, PSA 40.62, QED 0.57
Compound (SMILES): CN(C)c1ccccc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O
InChIKey: SQDAALIAXGSERX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 375.83, ALogP 2.92, HBA 3, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): Cc1cccc(C)c1N1CCN(Cc2cccc(C(F)(F)F)c2Cl)C(=O)C1=O
InChIKey: JCRREJDXHRTLTK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 410.82, ALogP 4.35, HBA 2, HBD 0, PSA 40.62, QED 0.71
Compound (SMILES): Cc1cccc(C)c1N1CCN(Cc2cccc(Cl)c2Cl)C(=O)C1=O
InChIKey: AAFWZBHKJVDTIK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 377.27, ALogP 3.99, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): Cc1cccc(C)c1N1CCN(Cc2ccc(F)c(F)c2F)C(=O)C1=O
InChIKey: WSJWOGQHZARGHW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 362.35, ALogP 3.1, HBA 2, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): Cc1cccc(C)c1N1CCN(Cc2ccc(F)cc2C(F)(F)F)C(=O)C1=O
InChIKey: UALCUNJRPNVITN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 394.37, ALogP 3.84, HBA 2, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): Cc1cccc(C)c1N1CCN(Cc2ccc(Cl)cc2Cl)C(=O)C1=O
InChIKey: BVUSZMCCLSDIME-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 377.27, ALogP 3.99, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O
InChIKey: XKIFZNSPGUATBL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 381.23, ALogP 3.82, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1F)N1CCN(c2ccc(F)cc2Cl)C(=O)C1
InChIKey: ZXKRTBVLLKGLLG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 418.75, ALogP 4.13, HBA 2, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): Cc1cc(Br)ccc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O
InChIKey: JIHOVOKVJLRMRW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 425.69, ALogP 3.93, HBA 2, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): CN1C(=O)N(c2nccc(C(F)(F)F)n2)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: ILVTZSFQXZWKGF-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.78, ALogP 3.72, HBA 4, HBD 1, PSA 78.43, QED 0.68
Compound (SMILES): CN1C(=O)N(c2nccc(C(F)(F)F)n2)C[C@H]1C(=O)NCc1ccc(Cl)cc1Cl
InChIKey: WKPQKNKUQXTNMT-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 448.23, ALogP 3.36, HBA 4, HBD 1, PSA 78.43, QED 0.78
Compound (SMILES): CN1C(=O)N(c2nccc(C(F)(F)F)n2)C[C@H]1C(=O)NCc1ccc(F)cc1Cl
InChIKey: GHCYPAGNANSAFX-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 431.78, ALogP 2.84, HBA 4, HBD 1, PSA 78.43, QED 0.76
Compound (SMILES): Cc1c(N2CCN(Cc3ccc(F)cc3Cl)C(=O)C2=O)cccc1-n1ccnc1
InChIKey: LETRETTXTVOUOM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.85, ALogP 3.35, HBA 4, HBD 0, PSA 58.44, QED 0.62
Compound (SMILES): Cc1ccc(N2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3Cl)N(C)C2=O)c(C)n1
InChIKey: GXYXIQHCEUSGBW-INIZCTEOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.85, ALogP 3.93, HBA 3, HBD 1, PSA 65.54, QED 0.78
Compound (SMILES): Cc1ccc(N2C[C@@H](C(=O)NCc3ccc(Cl)cc3Cl)N(C)C2=O)c(C)n1
InChIKey: MVWDJAXGICCHNE-KRWDZBQOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 407.3, ALogP 3.56, HBA 3, HBD 1, PSA 65.54, QED 0.84
Compound (SMILES): Cc1ccc(N2C[C@@H](C(=O)NCc3ccc(F)cc3Cl)N(C)C2=O)c(C)n1
InChIKey: TZAZYLKYJSBVHA-KRWDZBQOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 390.85, ALogP 3.05, HBA 3, HBD 1, PSA 65.54, QED 0.87
Compound (SMILES): COc1c(N2CCOCC2)cccc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O
InChIKey: GMXAKWYTPNAAEM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.89, ALogP 2.7, HBA 5, HBD 0, PSA 62.32, QED 0.66
Compound (SMILES): Cc1cccc(C(=O)N2CCN(c3ccc(F)cc3Cl)C(=O)C2)c1Cl
InChIKey: OZPKSAYMXUKRNB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 381.23, ALogP 3.93, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CCN(CC)c1ccc(N2CCN(Cc3ccc(F)cc3Cl)C(=O)C2=O)c(C)c1
InChIKey: CWMKSHXNSFUSCV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 417.91, ALogP 4.01, HBA 3, HBD 0, PSA 43.86, QED 0.67
Compound (SMILES): Cc1c(N2CCCC2)cccc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O
InChIKey: QLWVERUZEBCGBC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.9, ALogP 3.76, HBA 3, HBD 0, PSA 43.86, QED 0.71