lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
InChIKey: YBYYWUUUGCNAHQ-LLVKDONJSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin) by FRET based Z-LYTE kinase assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
InChIKey: YBYYWUUUGCNAHQ-LLVKDONJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by FRET based Z-LYTE kinase assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
InChIKey: YBYYWUUUGCNAHQ-LLVKDONJSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of human NUAK1 by FRET based Z-LYTE kinase assay
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
InChIKey: YBYYWUUUGCNAHQ-LLVKDONJSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of human MARK3 by FRET based Z-LYTE kinase assay
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
InChIKey: YBYYWUUUGCNAHQ-LLVKDONJSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 by FRET based Z-LYTE kinase assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
InChIKey: YBYYWUUUGCNAHQ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: Inhibition of human BRSK1 by FRET based Z-LYTE kinase assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
InChIKey: YBYYWUUUGCNAHQ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human CHK2 by microfluidic assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
InChIKey: YBYYWUUUGCNAHQ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human CHK2 by FRET based Z-LYTE kinase assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
InChIKey: YBYYWUUUGCNAHQ-LLVKDONJSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPK alpha1/beta1/gamma1 (unknown origin) by FRET based Z-LYTE kinase assay
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
InChIKey: YBYYWUUUGCNAHQ-LLVKDONJSA-N
Target: Phosphorylase b kinase gamma catalytic chain, skeletal muscle/heart isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q16816
Assay: Inhibition of PHKG1 (unknown origin) by FRET based Z-LYTE kinase assay
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
InChIKey: YBYYWUUUGCNAHQ-LLVKDONJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by FRET based Z-LYTE kinase assay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
InChIKey: YBYYWUUUGCNAHQ-LLVKDONJSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/CyclB (unknown origin) in presence of ATP by DELFIA assay
Measurement: IC50 = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
InChIKey: YBYYWUUUGCNAHQ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in etoposide-induced human SW620 cells assessed as G2 checkpoint abrogation in presence of nocodazole by ELISA analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
InChIKey: YBYYWUUUGCNAHQ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in etoposide-induced human MIA PaCa-2 cells assessed as G2 checkpoint abrogation in presence of nocodazole by ELISA analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
InChIKey: YBYYWUUUGCNAHQ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in etoposide-induced human Calu-6 cells assessed as G2 checkpoint abrogation in presence of nocodazole by ELISA analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): Clc1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1Cl
InChIKey: ZCSNSKWBENJMGO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 335.24, ALogP 3.68, HBA 4, HBD 2, PSA 40.19, QED 0.9
Compound (SMILES): CNC1CCCc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)noc21
InChIKey: OPUGGPHLEYQYGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 338.41, ALogP 3.44, HBA 6, HBD 1, PSA 65.11, QED 0.79
Compound (SMILES): NCc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
InChIKey: DJQGHSUYOXRRKE-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 575.09, ALogP 5.27, HBA 8, HBD 3, PSA 144.39, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](CSC2CC(=O)N(C[C@H]3CC[C@H](C(N)=O)CC3)C2=O)NC(=O)CNC1=O
InChIKey: HJGCHXORULFDOM-BIPVHDJMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to human integrin alphaVbeta3 receptor using acetyl-CisoDGRCGVRSSSRTPSDKY-bio probe and streptavidin-peroxidase conjugate incubated for 3 hrs by competitive binding assay
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 781.85, ALogP -5.31, HBA 12, HBD 11, PSA 354.27, QED 0.04
Compound (SMILES): c1cncc(N2C[C@H]3C[C@@H]2CN3)c1
InChIKey: ZGHKBXCWIZHPBZ-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cccc(NS(C)(=O)=O)c3)n(-c3ccccc3)c(=O)c12
InChIKey: LCVQUFNGYSNDJN-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 530.61, ALogP 3.38, HBA 10, HBD 3, PSA 149.3, QED 0.29
Compound (SMILES): COc1cc(-c2c[nH]c3ncnc(N[C@@H](C)c4nn5ccc(C)c5c(=O)n4-c4ccccc4)c23)ccc1O
InChIKey: RXZWDJAMFHLGND-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 507.55, ALogP 4.62, HBA 9, HBD 3, PSA 122.36, QED 0.3
Compound (SMILES): Cn1cc(-c2ccc(C(=O)N3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cn1
InChIKey: RRHKLVGYAKBCNF-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 386.46, ALogP 3.07, HBA 6, HBD 1, PSA 86.84, QED 0.74
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccccc2)[C@@H](O)[C@H]1O
InChIKey: WWOOWAHTEXIWBO-QFRSUPTLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 complex (unknown origin) expressed in Sf9 insect cells using SGRGKGGKGLGKGGAKRHRKVLRDK-Biotin as substrate measured after 2 hrs in presence of [3H]-SAM by topcount scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 342.36, ALogP 0.37, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): COc1cc(-c2noc3c2CCCC3Oc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: SSAAFROUORLMBD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.45, ALogP 5.58, HBA 6, HBD 0, PSA 62.31, QED 0.41
Compound (SMILES): Cn1cc(-c2ccc(S(=O)(=O)N3CCC(Nc4cc(C#N)ccn4)CC3)cc2)cn1
InChIKey: BFKUCEFNAQZJSZ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.51, ALogP 2.62, HBA 7, HBD 1, PSA 103.91, QED 0.68
Compound (SMILES): CCN(c1cc2oc(F)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: NRJPQJZSRYUTIL-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6ZN18
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 471.53, ALogP 3.82, HBA 6, HBD 2, PSA 96.8, QED 0.54
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCOCC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIKey: FNIHSLYQEQZRHH-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6ZN18
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 550.7, ALogP 4.07, HBA 7, HBD 2, PSA 100.04, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: LOEWNDAVRYXODI-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 648.49, ALogP 7.48, HBA 7, HBD 2, PSA 118.37, QED 0.19
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C)CC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIKey: RNOUJORPHZOBFA-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6ZN18
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 548.73, ALogP 5.04, HBA 6, HBD 2, PSA 90.81, QED 0.41
Compound (SMILES): c1cncc(N2CC3CCC(C2)N3)c1
InChIKey: GFPKENYJHPZLJI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 189.26, ALogP 1.02, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2F)c1
InChIKey: AKJKJYJADVPJEV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 602.71, ALogP 3.59, HBA 9, HBD 1, PSA 100.13, QED 0.39
Compound (SMILES): NCc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
InChIKey: DJQGHSUYOXRRKE-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by spectrometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 575.09, ALogP 5.27, HBA 8, HBD 3, PSA 144.39, QED 0.23
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cccc(NS(C)(=O)=O)c3)n(-c3ccccc3)c(=O)c12
InChIKey: LCVQUFNGYSNDJN-KRWDZBQOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110alpha/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 530.61, ALogP 3.38, HBA 10, HBD 3, PSA 149.3, QED 0.29
Compound (SMILES): COc1cc(-c2c[nH]c3ncnc(N[C@@H](C)c4nn5ccc(C)c5c(=O)n4-c4ccccc4)c23)ccc1O
InChIKey: RXZWDJAMFHLGND-KRWDZBQOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110alpha/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 507.55, ALogP 4.62, HBA 9, HBD 3, PSA 122.36, QED 0.3
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccccc2)[C@@H](O)[C@H]1O
InChIKey: WWOOWAHTEXIWBO-QFRSUPTLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 complex (unknown origin) expressed in Sf9 insect cells using SGRGKGGKGLGKGGAKRHRKVLRDK-Biotin as substrate by surface plasmon resonance assay
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 342.36, ALogP 0.37, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(S(=O)(=O)N3CCC(Nc4cc(C#N)ccn4)CC3)cc2)cn1
InChIKey: BFKUCEFNAQZJSZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP and measured after 20 mins by radiometric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 422.51, ALogP 2.62, HBA 7, HBD 1, PSA 103.91, QED 0.68
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: LOEWNDAVRYXODI-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by spectrometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 648.49, ALogP 7.48, HBA 7, HBD 2, PSA 118.37, QED 0.19
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2F)c1
InChIKey: AKJKJYJADVPJEV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 602.71, ALogP 3.59, HBA 9, HBD 1, PSA 100.13, QED 0.39
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cccc(NS(C)(=O)=O)c3)n(-c3ccccc3)c(=O)c12
InChIKey: LCVQUFNGYSNDJN-KRWDZBQOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 530.61, ALogP 3.38, HBA 10, HBD 3, PSA 149.3, QED 0.29
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cn1
InChIKey: UILCCVKVTDINGS-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 382.37, ALogP 3.38, HBA 4, HBD 3, PSA 97.11, QED 0.59
Compound (SMILES): COc1cc(-c2c[nH]c3ncnc(N[C@@H](C)c4nn5ccc(C)c5c(=O)n4-c4ccccc4)c23)ccc1O
InChIKey: RXZWDJAMFHLGND-KRWDZBQOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 507.55, ALogP 4.62, HBA 9, HBD 3, PSA 122.36, QED 0.3
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: LOEWNDAVRYXODI-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 648.49, ALogP 7.48, HBA 7, HBD 2, PSA 118.37, QED 0.19
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC(c2ccccc2)c2ccccc2)c1
InChIKey: QKCFDPUKGKJIML-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 1 hr by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 516.56, ALogP 1.59, HBA 5, HBD 7, PSA 186.5, QED 0.15
Compound (SMILES): CCN(c1cc2occ(C)c2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: ZTOAAMOSOKIAKY-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6ZN18
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 467.57, ALogP 3.99, HBA 6, HBD 2, PSA 96.8, QED 0.55
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2F)c1
InChIKey: AKJKJYJADVPJEV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 602.71, ALogP 3.59, HBA 9, HBD 1, PSA 100.13, QED 0.39
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCc2ccc3ccccc3c2)c1
InChIKey: HOXLTGNIFJUOIA-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 1 hr by ELISA
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 504.55, ALogP 1.19, HBA 5, HBD 7, PSA 186.5, QED 0.15
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)CN1CCOCC1)CC2)c1ccccc1
InChIKey: FGFZBTQWDLZHSI-ZIADKAODSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGFR in mouse NIH/3T3 cells assessed as reduction in recombinant human PDGF-BB-induced cell proliferation after 42 hrs by cell titer 96 aqueous one solution based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 538.6, ALogP 3.63, HBA 7, HBD 2, PSA 100.21, QED 0.37
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC(c2ccccc2)c2ccccc2)c1
InChIKey: QKCFDPUKGKJIML-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to soluble alpha5beta1 integrin (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 516.56, ALogP 1.59, HBA 5, HBD 7, PSA 186.5, QED 0.15
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2F)c1
InChIKey: AKJKJYJADVPJEV-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 602.71, ALogP 3.59, HBA 9, HBD 1, PSA 100.13, QED 0.39
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: RLQLKZTYUYIWDB-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human C-terminal His-tagged HDAC3/human N-terminal GST-agged NCOR2 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.64, ALogP 5.18, HBA 7, HBD 1, PSA 63, QED 0.43
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCc2ccc3ccccc3c2)c1
InChIKey: HOXLTGNIFJUOIA-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to soluble alpha5beta1 integrin (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 504.55, ALogP 1.19, HBA 5, HBD 7, PSA 186.5, QED 0.15
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccccc2)[C@@H](O)[C@H]1O
InChIKey: WWOOWAHTEXIWBO-QFRSUPTLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (1 to 637 residue) /full length human N-terminal His tagged MEP50 expressed in baculovirus infected Sf9 insect cells assessed as reduction in methyl transfer from [3H]-SAM to biotinylated histone H4 peptide H-SGRGKGGKGLGKGGAKRHRKVLRDK-Biotin measured after 2 hrs by liquid scintillation counting
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 342.36, ALogP 0.37, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2)c1
InChIKey: OMJVGJZYPBGJNW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 566.73, ALogP 3.32, HBA 9, HBD 1, PSA 100.13, QED 0.42
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2)c1
InChIKey: OMJVGJZYPBGJNW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: Ki = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 566.73, ALogP 3.32, HBA 9, HBD 1, PSA 100.13, QED 0.42
Compound (SMILES): NCc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
InChIKey: DJQGHSUYOXRRKE-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 575.09, ALogP 5.27, HBA 8, HBD 3, PSA 144.39, QED 0.23
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2)c1
InChIKey: OMJVGJZYPBGJNW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 566.73, ALogP 3.32, HBA 9, HBD 1, PSA 100.13, QED 0.42
Compound (SMILES): NCc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
InChIKey: DJQGHSUYOXRRKE-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 575.09, ALogP 5.27, HBA 8, HBD 3, PSA 144.39, QED 0.23
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2)c1
InChIKey: OMJVGJZYPBGJNW-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 566.73, ALogP 3.32, HBA 9, HBD 1, PSA 100.13, QED 0.42
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
InChIKey: YBYYWUUUGCNAHQ-LLVKDONJSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Inhibition of AMPK alpha1/beta1/gamma1 (unknown origin) by FRET based Z-LYTE kinase assay
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
InChIKey: YBYYWUUUGCNAHQ-LLVKDONJSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/CyclB (unknown origin) in presence of ATP by DELFIA assay
Measurement: IC50 = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): CNC1CCCc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)noc21
InChIKey: OPUGGPHLEYQYGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 338.41, ALogP 3.44, HBA 6, HBD 1, PSA 65.11, QED 0.79
Compound (SMILES): COc1cc(-c2noc3c2CCCC3Oc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: SSAAFROUORLMBD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.45, ALogP 5.58, HBA 6, HBD 0, PSA 62.31, QED 0.41
Compound (SMILES): CCN(c1cc2oc(F)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: NRJPQJZSRYUTIL-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15022
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 471.53, ALogP 3.82, HBA 6, HBD 2, PSA 96.8, QED 0.54
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCOCC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIKey: FNIHSLYQEQZRHH-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15022
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 550.7, ALogP 4.07, HBA 7, HBD 2, PSA 100.04, QED 0.41
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C)CC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIKey: RNOUJORPHZOBFA-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15022
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 548.73, ALogP 5.04, HBA 6, HBD 2, PSA 90.81, QED 0.41
Compound (SMILES): CCN(c1cc2occ(C)c2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: ZTOAAMOSOKIAKY-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15022
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 467.57, ALogP 3.99, HBA 6, HBD 2, PSA 96.8, QED 0.55
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
InChIKey: YBYYWUUUGCNAHQ-LLVKDONJSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Inhibition of AMPK alpha1/beta1/gamma1 (unknown origin) by FRET based Z-LYTE kinase assay
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): CNC1CCCc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)noc21
InChIKey: OPUGGPHLEYQYGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 338.41, ALogP 3.44, HBA 6, HBD 1, PSA 65.11, QED 0.79
Compound (SMILES): COc1cc(-c2noc3c2CCCC3Oc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: SSAAFROUORLMBD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.45, ALogP 5.58, HBA 6, HBD 0, PSA 62.31, QED 0.41
Compound (SMILES): CCN(c1cc2oc(F)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: NRJPQJZSRYUTIL-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O75530
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 471.53, ALogP 3.82, HBA 6, HBD 2, PSA 96.8, QED 0.54
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCOCC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIKey: FNIHSLYQEQZRHH-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O75530
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 550.7, ALogP 4.07, HBA 7, HBD 2, PSA 100.04, QED 0.41
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C)CC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIKey: RNOUJORPHZOBFA-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O75530
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 548.73, ALogP 5.04, HBA 6, HBD 2, PSA 90.81, QED 0.41
Compound (SMILES): CCN(c1cc2occ(C)c2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: ZTOAAMOSOKIAKY-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O75530
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 467.57, ALogP 3.99, HBA 6, HBD 2, PSA 96.8, QED 0.55
Compound (SMILES): CNC1CCCc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)noc21
InChIKey: OPUGGPHLEYQYGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 338.41, ALogP 3.44, HBA 6, HBD 1, PSA 65.11, QED 0.79
Compound (SMILES): COc1cc(-c2noc3c2CCCC3Oc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: SSAAFROUORLMBD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.45, ALogP 5.58, HBA 6, HBD 0, PSA 62.31, QED 0.41
Compound (SMILES): CCN(c1cc2oc(F)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: NRJPQJZSRYUTIL-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92800
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 471.53, ALogP 3.82, HBA 6, HBD 2, PSA 96.8, QED 0.54
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCOCC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIKey: FNIHSLYQEQZRHH-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92800
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 550.7, ALogP 4.07, HBA 7, HBD 2, PSA 100.04, QED 0.41
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C)CC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIKey: RNOUJORPHZOBFA-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92800
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 548.73, ALogP 5.04, HBA 6, HBD 2, PSA 90.81, QED 0.41
Compound (SMILES): CCN(c1cc2occ(C)c2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: ZTOAAMOSOKIAKY-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92800
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 467.57, ALogP 3.99, HBA 6, HBD 2, PSA 96.8, QED 0.55
Compound (SMILES): CNC1CCCc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)noc21
InChIKey: OPUGGPHLEYQYGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 338.41, ALogP 3.44, HBA 6, HBD 1, PSA 65.11, QED 0.79
Compound (SMILES): COc1cc(-c2noc3c2CCCC3Oc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: SSAAFROUORLMBD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.45, ALogP 5.58, HBA 6, HBD 0, PSA 62.31, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3cc[nH]c3c2)cc1
InChIKey: QZKZSJWTMHUPTI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase preincubated for 10 mins followed by substrate and beta-NADP+ addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 286.36, ALogP 3.28, HBA 2, HBD 2, PSA 61.96, QED 0.78
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C(F)(F)[C@@H](/C=C/CCS)NC1=O
InChIKey: KWYJMURUTYYRHS-SOPVHIDDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 531.68, ALogP 2.16, HBA 8, HBD 4, PSA 112.55, QED 0.35
Compound (SMILES): CC(C)=CC[C@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(S(C)(=O)=O)c(S(C)(=O)=O)c4)=C2OC1(C)C)C3=O
InChIKey: NDTUOTZXXLACIW-HORMTTTCSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 727, ALogP 7.99, HBA 8, HBD 0, PSA 128.72, QED 0.1
Compound (SMILES): CC(Cc1cc2ccccc2nc1N)C(=O)N1CC[C@H]2OCCC[C@@]2(Cc2ccccc2)C1
InChIKey: GHLVSAXYXZMNAR-JLJWFRADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-tagged APP peptide Swedish mutant substrate preincubated for 20 mins followed by substrate addition by red-shifted fluorescence-quenching assay relative to control
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 443.59, ALogP 4.64, HBA 4, HBD 1, PSA 68.45, QED 0.62
Compound (SMILES): CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FONGTJKKNAMZRQ-MBOCNQOASA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.69, ALogP 6.75, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): Cc1cccc([C@@H](C)Nc2nc(C)nc3ccc([C@H]4CC[C@H](C(=O)N5CCC(O)C5)CC4)cc23)c1
InChIKey: NGUDKIRYFKFKHQ-ODZZBHCRSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 472.63, ALogP 5.29, HBA 5, HBD 2, PSA 78.35, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: CFEPMZMIVXUYTF-ZHRVNZTCSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 948.05, ALogP -2.53, HBA 13, HBD 14, PSA 403.26, QED 0.02
Compound (SMILES): O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)c1ccccc1
InChIKey: BBVATJUVWVYBIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate measured after 40 mins in presence of [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 466.93, ALogP 6.21, HBA 5, HBD 2, PSA 80.04, QED 0.32
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccc(C(=O)Nc5ccc(Cl)cc5)cc4)n3)cc2)CC(C)(C)N1[O]
InChIKey: OFQQKWZSBYDFHM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using kemptide acetate salt as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 658.14, ALogP 6.87, HBA 9, HBD 4, PSA 174.32, QED 0.11