lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 1148.9 nM (pChEMBL 5.940000057220459)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 832.5 nM (pChEMBL 6.079999923706055)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of wild type EGFR in mouse BaF3 cells assessed as cell growth inhibition measured after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human partial length EGFR (R669 to G1022 residues) T790M mutant expressed in mammalian expression system by KINOMEscan analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin)
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin)
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4/ALK (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 1748 nM (pChEMBL 5.760000228881836)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1/CoREST by SPR analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DUYJMQONPNNFPI-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of full-length recombinant LSD1 (123 to 852 residues)(unknown origin)/CoREST (305 to 482 residues)(unknown origin) extracted from Escherichia coli using H3K4me2 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by HRP/Amplex Red based fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cn(-c3cccc(I)c3)nn2)c1
InChIKey: LSVWEYNSNZJEGB-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) measured after 10 to 15 mins by fluorescence polarization assay
Measurement: Ki <= 100000 nM (pChEMBL 4)
Descriptors: MW 392.16, ALogP 3.45, HBA 5, HBD 0, PSA 73.85, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: NVQFDGYHTTZFJR-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to the Keap1 (321 to 609 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 556.62, ALogP 3.94, HBA 7, HBD 2, PSA 139.31, QED 0.3
Compound (SMILES): CCc1cc(OC)cc2nc(-c3cccnc3N3CC[C@H](N(C)C)C3)oc(=O)c12
InChIKey: RCPIMTCZGQJSGZ-HNNXBMFYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of neutrophil elastase in human whole blood using MeO-Succ-Ala-Ala-Pro-Val-pNA as substrate after 30 mins by colorimetric analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 394.48, ALogP 2.96, HBA 7, HBD 0, PSA 71.7, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIKey: MLJWUGIPUBJDDY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 464.47, ALogP 3.5, HBA 5, HBD 1, PSA 85.24, QED 0.63
Compound (SMILES): Cc1noc(C)c1-c1cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n(-c2cccc(Cl)c2)c1C
InChIKey: QYWSDDYRNPGJNA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 526.01, ALogP 4.4, HBA 7, HBD 1, PSA 111.27, QED 0.4
Compound (SMILES): Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIKey: QNQZWEGMKJBHEM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val 7-amido-4-methylcoumarin as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 545.54, ALogP 3.29, HBA 8, HBD 1, PSA 115.95, QED 0.4
Compound (SMILES): Cc1c([S+]([O-])c2ccc(C#N)cc2)cc(C(=O)NCCCN2CCCC2=O)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIKey: YDYDOJWRRZKZGN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 570.59, ALogP 3.95, HBA 6, HBD 1, PSA 118.26, QED 0.33
Compound (SMILES): CNC(=O)c1cc(-c2ccnn2-c2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O
InChIKey: IVORQAQKBHVZHS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 477.45, ALogP 4.25, HBA 6, HBD 1, PSA 92.71, QED 0.48
Compound (SMILES): Cc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NC(=O)CN(C)C)nc2c1-c1cccc(C(F)(F)F)c1
InChIKey: KRAHROKJLPCJEB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 544.54, ALogP 4.95, HBA 8, HBD 1, PSA 104.14, QED 0.32
Compound (SMILES): CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)nc1
InChIKey: PGIVGIFOWOVINL-GOSISDBHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate measured at 60 mins interval for up to several hrs by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 400.36, ALogP 4.11, HBA 4, HBD 1, PSA 86.09, QED 0.84
Compound (SMILES): CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(=O)O)[C@@H]1c1ccc(C#N)cc1
InChIKey: RRKQYMJDNSVFCG-OAQYLSRUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 457.41, ALogP 4.51, HBA 4, HBD 1, PSA 101.71, QED 0.71
Compound (SMILES): CC1=C(C(=O)OCCOCC(=O)O)[C@@H](c2ccc(C#N)cc2)N(CC(=O)O)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: QPQFOGQHBVMKFA-HSZRJFAPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 561.47, ALogP 3.56, HBA 7, HBD 2, PSA 157.47, QED 0.33
Compound (SMILES): N#Cc1ccc([C@H]2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)cc1
InChIKey: IOAQHJLFLCALPO-LJQANCHMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Human Neutrophil Elastase Assay: Materials: Human neutrophil elastase was purchased from Calbiochem (Cat. No.: 324681) and the elastase substrate MeOSuc-Ala-Ala-Pro-Val-AMC from Bachem (Cat. No.: 1-1270). All other materials were of the highest grade commercially available. The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5, containing 0.01% BSA. Assay conditions: Test compounds were prediluted in DMSO and subsequently in compound buffer (5% DMSO final). 5 μL of these compound dilutions were mixed with 10 μl Neutrophil elastase (9 ng/ml in assay buffer) in a black 384 well OptiPlate (Perkin Elmer, Cat No.: 6007270) and incubated for 15 min at room temperature. Subsequently 10 μL substrate solution in assay buffer were added (250 μM final concentration) and the plates were incubated for 60 min at room temperature. After inactivation of the enzyme, fluorescence intensities were measured at 380 nm excitation and 460 nm emission wavelengths. Each plate contains wells with a high value control (DMSO+enzyme+substrate) and wells with a low value control (DMSO+inactivated enzyme+substrate). IC50 values were estimated using a sigmoidal concentration response curve with variable slope. Means of low values were taken as 0%, means of high values as 100%.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 397.36, ALogP 4.46, HBA 3, HBD 1, PSA 73.2, QED 0.81
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)NC(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: WQASVWJQEKONLG-LJQANCHMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate measured at 60 mins interval for up to several hrs by fluorescence assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 460.44, ALogP 4.05, HBA 5, HBD 1, PSA 114.06, QED 0.74
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: YAJWYFPMASPAMM-HXUWFJFHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-AMC as substrate after 60 mins by fluorescence assay
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 474.46, ALogP 4.39, HBA 5, HBD 0, PSA 105.27, QED 0.66
Compound (SMILES): CS(=O)(=O)c1cc(C#N)ccc1[C@@H]1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1CC#N
InChIKey: JBUOECXWCJMBOA-JOCHJYFZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeO-Succ-Ala-Ala-Pro-Val-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 514.49, ALogP 4.1, HBA 6, HBD 0, PSA 122.34, QED 0.57
Compound (SMILES): CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1S(C)(=O)=O
InChIKey: RNEGVTLNXUPOAS-OAQYLSRUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeO-Succ-Ala-Ala-Pro-Val-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 532.5, ALogP 3.92, HBA 6, HBD 1, PSA 127.65, QED 0.64
Compound (SMILES): CS(=O)(=O)c1cc(C#N)ccc1[C@@H]1C2=C(CCC2=O)N(c2cccc(C(F)F)c2)C(=O)N1C(=O)NC1CC1
InChIKey: FEXXDFABQLOYOB-HSZRJFAPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeO-Succ-Ala-Ala-Pro-Val-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 540.55, ALogP 4.37, HBA 6, HBD 1, PSA 127.65, QED 0.6
Compound (SMILES): COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2[C@@H]1c1ccc(C#N)cc1CCCN(C)C
InChIKey: LRTMFXXHBKWDDL-HSZRJFAPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeO-Succ-Ala-Ala-Pro-Val-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 540.55, ALogP 4.14, HBA 8, HBD 1, PSA 107.25, QED 0.45
Compound (SMILES): COC(=O)C(Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: BGJLLVCRNMWTNA-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins in dark condition with NADPH and ATRA by HPLC method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 349.39, ALogP 2.52, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): CCOC(=O)C(Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: SNBSGSLUOLPOGH-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins in dark condition with NADPH and ATRA by HPLC method
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 363.42, ALogP 2.91, HBA 5, HBD 1, PSA 73.22, QED 0.66
Compound (SMILES): CCCOC(=O)C(Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: KRTKBGVAKDCIEF-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins in dark condition with NADPH and ATRA by HPLC method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.44, ALogP 3.3, HBA 5, HBD 1, PSA 73.22, QED 0.61
Compound (SMILES): CC(C)OC(=O)C(Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: IRPWNLLRPUUENV-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins in dark condition with NADPH and ATRA by HPLC method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 377.44, ALogP 3.3, HBA 5, HBD 1, PSA 73.22, QED 0.64
Compound (SMILES): CC(C)COC(=O)C(Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: KRXJOWDVRBTAGW-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins in dark condition with NADPH and ATRA by HPLC method
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 391.47, ALogP 3.55, HBA 5, HBD 1, PSA 73.22, QED 0.6
Compound (SMILES): COC(=O)C(Cn1ccnc1)NC(=O)c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: PYZSBQQHZCMXFK-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins in dark condition with NADPH and ATRA by HPLC method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 387.83, ALogP 2, HBA 7, HBD 1, PSA 91.04, QED 0.65
Compound (SMILES): CCOC(=O)C(Cn1ccnc1)NC(=O)c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: LIZHPAXYCBZWTR-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins in dark condition with NADPH and ATRA by HPLC method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 401.85, ALogP 2.39, HBA 7, HBD 1, PSA 91.04, QED 0.61
Compound (SMILES): CCCOC(=O)C(Cn1ccnc1)NC(=O)c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: XICINSYJQBPHLD-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins in dark condition with NADPH and ATRA by HPLC method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 415.88, ALogP 2.78, HBA 7, HBD 1, PSA 91.04, QED 0.57
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC(Cn1ccnc1)C(=O)OC(C)C
InChIKey: CVZOIBZVGKOLJA-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins in dark condition with NADPH and ATRA by HPLC method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 415.88, ALogP 2.78, HBA 7, HBD 1, PSA 91.04, QED 0.6
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC(Cn1ccnc1)C(=O)OCC(C)C
InChIKey: ZGYRQULAVVNNPK-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins in dark condition with NADPH and ATRA by HPLC method
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 429.91, ALogP 3.03, HBA 7, HBD 1, PSA 91.04, QED 0.56
Compound (SMILES): COC(=O)C(Cn1ccnc1)NC(=O)c1nc2ccccc2s1
InChIKey: GIKOIMSPMYSKQT-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins in dark condition with NADPH and ATRA by HPLC method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 330.37, ALogP 1.46, HBA 7, HBD 1, PSA 86.11, QED 0.72
Compound (SMILES): CCOC(=O)C(Cn1ccnc1)NC(=O)c1nc2ccccc2s1
InChIKey: HIVWJURYEDRGCA-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins in dark condition with NADPH and ATRA by HPLC method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 344.4, ALogP 1.85, HBA 7, HBD 1, PSA 86.11, QED 0.69
Compound (SMILES): CCCOC(=O)C(Cn1ccnc1)NC(=O)c1nc2ccccc2s1
InChIKey: CXWJGKXICVVWEZ-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins in dark condition with NADPH and ATRA by HPLC method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 358.42, ALogP 2.24, HBA 7, HBD 1, PSA 86.11, QED 0.65
Compound (SMILES): CC(C)OC(=O)C(Cn1ccnc1)NC(=O)c1nc2ccccc2s1
InChIKey: LHRLGGIETKGGNS-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins in dark condition with NADPH and ATRA by HPLC method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 358.42, ALogP 2.24, HBA 7, HBD 1, PSA 86.11, QED 0.68
Compound (SMILES): CC(C)COC(=O)C(Cn1ccnc1)NC(=O)c1nc2ccccc2s1
InChIKey: RDNVIEBJBWYJCN-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins in dark condition with NADPH and ATRA by HPLC method
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 372.45, ALogP 2.49, HBA 7, HBD 1, PSA 86.11, QED 0.64
Compound (SMILES): CC(C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1)N(C)C
InChIKey: PJNAJZSNGGHTRM-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 378.51, ALogP 4.17, HBA 7, HBD 1, PSA 58.87, QED 0.55
Compound (SMILES): O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21
InChIKey: AFHJQYHRLPMKHU-WEZNYRQKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde measured during 1 hr by fluorescence photometric analysis
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 418.4, ALogP -0.89, HBA 9, HBD 7, PSA 167.91, QED 0.33
Compound (SMILES): Cc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1C2=O
InChIKey: RZCVGOHQLRNJKQ-WEZNYRQKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde measured during 1 hr by fluorescence photometric analysis
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 402.4, ALogP -0.08, HBA 8, HBD 6, PSA 147.68, QED 0.41
Compound (SMILES): C[C@@H]1O[C@@H](OCc2cc(O)c3c(c2)[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cccc(O)c2C3=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: BUPDVJFRVYWYEV-SGAFVUFDSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde measured during 1 hr by fluorescence photometric analysis
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 564.54, ALogP -2.04, HBA 13, HBD 9, PSA 226.83, QED 0.19
Compound (SMILES): C[C@@H]1O[C@@H](OCc2cc(O)c3c(c2)[C@H]([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c2cccc(O)c2C3=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: IYXAOKMQTJZWKH-VRECZCITSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde measured during 1 hr by fluorescence photometric analysis
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 534.51, ALogP -1.4, HBA 12, HBD 8, PSA 206.6, QED 0.23
Compound (SMILES): C[C@@H]1O[C@@H](OCc2cc(O)c3c(c2)[C@](O)([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cccc(O)c2C3=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: HNCINLMOTOIAGO-YBUUTYBHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde measured during 1 hr by fluorescence photometric analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 580.54, ALogP -2.94, HBA 14, HBD 10, PSA 247.06, QED 0.17
Compound (SMILES): O=C1c2cc(CO)cc(O)c2C(=O)c2c1ccc([C@]1([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(O)c3C(=O)c3c(O)cc(CO)cc31)c2O
InChIKey: KDDWZKWJBCZABZ-RGJYXDCBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde measured during 1 hr by fluorescence photometric analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 686.62, ALogP -0.01, HBA 14, HBD 10, PSA 262.74, QED 0.12
Compound (SMILES): Cc1cc(C)c(-n2c(C)nc3c(cnn3-c3ccccc3)c2=O)c(C)c1
InChIKey: JRDALRXHIGYAGK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using Gly-pro-p-nitroanilide as substrate assessed as formation of p-nitroaniline after 30 mins by colorimetric assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 344.42, ALogP 3.81, HBA 5, HBD 0, PSA 52.71, QED 0.56
Compound (SMILES): Cc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccccn1
InChIKey: PHXVCJJPRYVDGI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using Gly-pro-p-nitroanilide as substrate assessed as formation of p-nitroaniline after 30 mins by colorimetric assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.33, ALogP 2.27, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): Cc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ncccn1
InChIKey: JRFDGYCTBWDFGN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using Gly-pro-p-nitroanilide as substrate assessed as formation of p-nitroaniline after 30 mins by colorimetric assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 304.31, ALogP 1.67, HBA 7, HBD 0, PSA 78.49, QED 0.56
Compound (SMILES): Cc1ccnc(-n2c(C)nc3c(cnn3-c3ccccc3)c2=O)c1
InChIKey: HXPACDQROZAKMU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using Gly-pro-p-nitroanilide as substrate assessed as formation of p-nitroaniline after 30 mins by colorimetric assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 317.35, ALogP 2.58, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): Cc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccc(Br)cn1
InChIKey: SLNNDSMUKMTXJL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using Gly-pro-p-nitroanilide as substrate assessed as formation of p-nitroaniline after 30 mins by colorimetric assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 382.22, ALogP 3.04, HBA 6, HBD 0, PSA 65.6, QED 0.53
Compound (SMILES): COc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4cccc(C(F)(F)F)c4)cc3)ncn2)cc1
InChIKey: YHGHRCHNMUXINV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 535.53, ALogP 5.07, HBA 6, HBD 3, PSA 105.24, QED 0.26
Compound (SMILES): COc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4cccc(OC)c4)cc3)ncn2)cc1
InChIKey: GCCKIESUDGMENQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 497.56, ALogP 4.06, HBA 7, HBD 3, PSA 114.47, QED 0.28
Compound (SMILES): COc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4ccccc4C)cc3)ncn2)cc1
InChIKey: UJEKLDNIBOTNLA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay
Measurement: IC50 = 14550 nM (pChEMBL 4.840000152587891)
Descriptors: MW 481.56, ALogP 4.36, HBA 6, HBD 3, PSA 105.24, QED 0.31
Compound (SMILES): COc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4ccc(C(C)(C)C)cc4)cc3)ncn2)cc1
InChIKey: IAISZBHHFIUOTP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.64, ALogP 5.35, HBA 6, HBD 3, PSA 105.24, QED 0.26
Compound (SMILES): COc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4cccc(N(C)C)c4)cc3)ncn2)cc1
InChIKey: KXAYALPFYVNKDH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 510.6, ALogP 4.12, HBA 7, HBD 3, PSA 108.48, QED 0.28
Compound (SMILES): COc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4cccc(F)c4)cc3)ncn2)cc1
InChIKey: XYEGWNCZIAIZNI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 485.52, ALogP 4.19, HBA 6, HBD 3, PSA 105.24, QED 0.31
Compound (SMILES): COc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4ccccc4Cl)cc3)ncn2)cc1
InChIKey: DLDDUEIHEHVJRK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 501.97, ALogP 4.71, HBA 6, HBD 3, PSA 105.24, QED 0.29
Compound (SMILES): COc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4ccc(F)c(F)c4)cc3)ncn2)cc1
InChIKey: IWFQALWXNDBTPE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 503.51, ALogP 4.33, HBA 6, HBD 3, PSA 105.24, QED 0.29
Compound (SMILES): COc1ccc(Nc2cc(-c3ccc(C(=O)NCCNC(=O)c4c(F)cccc4Cl)cc3)ncn2)cc1
InChIKey: XNBIQVTWZIVWTO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 519.96, ALogP 4.85, HBA 6, HBD 3, PSA 105.24, QED 0.27
Compound (SMILES): COc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccccc5F)CC4)cc3)ncn2)cc1
InChIKey: ZVHXEGRGZMBSBS-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 511.56, ALogP 4.63, HBA 6, HBD 1, PSA 87.66, QED 0.41
Compound (SMILES): COc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccccc5Cl)CC4)cc3)ncn2)cc1
InChIKey: VGCYDJANOQQLIY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay
Measurement: IC50 = 73910 nM (pChEMBL 4.130000114440918)
Descriptors: MW 528.01, ALogP 5.15, HBA 6, HBD 1, PSA 87.66, QED 0.37
Compound (SMILES): COc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(F)cc5)CC4)cc3)ncn2)cc1
InChIKey: KJQKQFJOAUXUHI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay
Measurement: IC50 = 35660 nM (pChEMBL 4.449999809265137)
Descriptors: MW 511.56, ALogP 4.63, HBA 6, HBD 1, PSA 87.66, QED 0.41
Compound (SMILES): COc1ccc(-n2ncc3c(=O)n(-c4cc(C)ccn4)c(C)nc32)cc1
InChIKey: BKVBHHKGTYFLFX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using Gly-pro-p-nitroanilide as substrate assessed as formation of p-nitroaniline after 30 mins by colorimetric assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 347.38, ALogP 2.59, HBA 7, HBD 0, PSA 74.83, QED 0.57
Compound (SMILES): COc1ccc(-n2ncc3c(=O)n(-c4nc(-c5ccc(Cl)cc5)cs4)c(C)nc32)cc1
InChIKey: GSTJVOQRTGKFQK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using Gly-pro-p-nitroanilide as substrate assessed as formation of p-nitroaniline after 30 mins by colorimetric assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 449.92, ALogP 4.67, HBA 8, HBD 0, PSA 74.83, QED 0.4
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cnn(-c2ccccc2)c1NC(=O)C(F)(F)F
InChIKey: IOCQQJCRNFDXTI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using Gly-pro-p-nitroanilide as substrate assessed as formation of p-nitroaniline after 30 mins by colorimetric assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 392.31, ALogP 3.76, HBA 4, HBD 2, PSA 76.02, QED 0.66
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1
InChIKey: GINKVFDHXDQKPU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.42, ALogP 5.03, HBA 2, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): O=C(Nc1cc(F)cc(C(F)(F)F)c1)N1CCC(O)(c2ccc(Br)cc2)CC1
InChIKey: YSUCSHSFOQEYCJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 461.25, ALogP 5.12, HBA 2, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): CCC(CC)CC1(O)CCN(c2nc3c(F)cc(C(F)(F)F)cc3[nH]2)CC1
InChIKey: PTMZPBKCKMNPHX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.42, ALogP 4.88, HBA 3, HBD 2, PSA 52.15, QED 0.72
Compound (SMILES): O=C(Nc1cc(F)cc(C(F)(F)F)c1)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: AUIUQQYPUSEYDJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 416.8, ALogP 5.01, HBA 2, HBD 2, PSA 52.57, QED 0.68
Compound (SMILES): O=C(Nc1cc(F)cc(C(F)(F)F)c1)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: CXVIYEZWFVXTER-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 400.35, ALogP 4.5, HBA 2, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): O=C(Nc1cc(F)cc(C(F)(F)F)c1)N1CCC(F)(c2ccc(Br)cc2)CC1
InChIKey: RCVXYEFHAASDEC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 463.24, ALogP 6.1, HBA 1, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): O=C(Nc1cc(F)cc(C(F)(F)F)c1)N1CCC(c2ccc(Br)cc2)CC1
InChIKey: DAFJKCOYEBEQOE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 445.25, ALogP 6.02, HBA 1, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): NC(=O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: FMWIFZSAKGQXPC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 576.02, ALogP 6.68, HBA 5, HBD 3, PSA 114.12, QED 0.23
Compound (SMILES): NC(=O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: PYCXRHMPCACDKT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 559.57, ALogP 6.16, HBA 5, HBD 3, PSA 114.12, QED 0.25
Compound (SMILES): O=C(Nc1cc(Oc2ccncc2)cc(Oc2ccc(F)cc2)c1)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: JNQJEJOYNMPQBZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 517.53, ALogP 6.46, HBA 5, HBD 2, PSA 83.92, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: HKSAIBRUMCUWLA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 594.64, ALogP 6.47, HBA 6, HBD 2, PSA 105.17, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: CZCDHQVZWHDWFG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 595.62, ALogP 5.71, HBA 6, HBD 3, PSA 131.19, QED 0.25
Compound (SMILES): O=C(O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: PZFBUIYFAFMDBM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 560.55, ALogP 6.76, HBA 5, HBD 3, PSA 108.33, QED 0.23
Compound (SMILES): CCOC(=O)C1=C(C)NC(OC)N(CC(=O)c2ccc(OC)cc2)C1c1ccc(Cl)cc1
InChIKey: BBWKYWWVUFTLJD-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 458.94, ALogP 3.94, HBA 7, HBD 1, PSA 77.1, QED 0.47
Compound (SMILES): CC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccccc1Cl
InChIKey: JUDOXZAMFBUSFU-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 354.86, ALogP 5.23, HBA 4, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): COc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(OC)cc5)CC4)cc3)ncn2)cc1
InChIKey: FBHDWWMPDJITQI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.59, ALogP 4.5, HBA 7, HBD 1, PSA 96.89, QED 0.38
Compound (SMILES): COc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5cccc(F)c5)CC4)cc3)ncn2)cc1
InChIKey: OGEPBRZTQYGLDO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay
Measurement: IC50 = 42170 nM (pChEMBL 4.380000114440918)
Descriptors: MW 511.56, ALogP 4.63, HBA 6, HBD 1, PSA 87.66, QED 0.41
Compound (SMILES): COc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Cl)cc5Cl)CC4)cc3)ncn2)cc1
InChIKey: SPPCAJAZFFPUFF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay
Measurement: IC50 = 35040 nM (pChEMBL 4.460000038146973)
Descriptors: MW 562.46, ALogP 5.8, HBA 6, HBD 1, PSA 87.66, QED 0.32
Compound (SMILES): COc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(F)c(F)c5)CC4)cc3)ncn2)cc1
InChIKey: QLTAMRDHDUIPIY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay
Measurement: IC50 = 15320 nM (pChEMBL 4.820000171661377)
Descriptors: MW 529.55, ALogP 4.77, HBA 6, HBD 1, PSA 87.66, QED 0.39
Compound (SMILES): COc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)cc3)ncn2)cc1
InChIKey: YQCOAGYQZCTMBM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay
Measurement: IC50 = 51920 nM (pChEMBL 4.289999961853027)
Descriptors: MW 561.56, ALogP 5.51, HBA 6, HBD 1, PSA 87.66, QED 0.33
Compound (SMILES): COc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5cccc(C)c5)CC4)cc3)ncn2)cc1
InChIKey: SHQILYVACVNSGV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.59, ALogP 4.8, HBA 6, HBD 1, PSA 87.66, QED 0.4
Compound (SMILES): COc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5cccc(N(C)C)c5)CC4)cc3)ncn2)cc1
InChIKey: WTEQAYZYWZKLKX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.64, ALogP 4.56, HBA 7, HBD 1, PSA 90.9, QED 0.37
Compound (SMILES): COc1cc(-c2nnc3n2CCCC3c2ccc(Cl)c(Cl)c2)ccc1-c1cnc(C)o1
InChIKey: LWCVAPYVEVTRGV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta42 level
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 455.35, ALogP 6.15, HBA 6, HBD 0, PSA 65.97, QED 0.37
Compound (SMILES): COc1ccc(Nc2nc3ccccn3c2-c2nc(C)nc(N)n2)cn1
InChIKey: GMDFBJKMPHZUTJ-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) by alpha screen assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 348.37, ALogP 2.22, HBA 9, HBD 2, PSA 116.14, QED 0.58
Compound (SMILES): CCOc1ccc(Nc2nc3ccccn3c2-c2nc(C)nc(N)n2)cn1
InChIKey: GGFHCTGTQGWFGO-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) by alpha screen assay
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 362.4, ALogP 2.61, HBA 9, HBD 2, PSA 116.14, QED 0.56
Compound (SMILES): COc1ncc(Nc2nc3ccccn3c2-c2nc(C)nc(N)n2)cc1F
InChIKey: JYIYDFDRQAREDE-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) by alpha screen assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 366.36, ALogP 2.36, HBA 9, HBD 2, PSA 116.14, QED 0.57
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3ccc4ncccc4c3)nc3ccccn23)n1
InChIKey: YVIUPILOGILJPD-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) by alpha screen assay
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 368.4, ALogP 3.37, HBA 8, HBD 2, PSA 106.91, QED 0.5