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Compound Detail

CHEMBL1940253

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CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940253
Phase Preclinical
Structure Type MOL
InChI Key WAJYOJVNNBMVIM-AUSIDOKSSA-N
11
Targets
14
Activities
3
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
3.39
ALogP
9
HBA
2
HBD
131.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N8O2
MW 484.56
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.57

Activity Summary

IC50 7 meas. best 6.7
Ki 5 meas. best 8.85
EC50 2 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
 Ki 8.85 8.85 1.4 1
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
 IC50 6.7 6.5733 200.0 3
Aurora kinase A
CHEMBL4722
 IC50 6.09 6.09 820.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 6.07 6.07 860.0 1
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 6.04 6.04 910.0 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Ki 5.96 5.96 1100.0 1
Serine/threonine-protein kinase MARK1
CHEMBL5940
 IC50 5.89 5.89 1300.0 1
NCI-H460
CHEMBL396
 EC50 5.77 5.77 1700.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL2499
 Ki 5.72 5.72 1900.0 1
Unchecked
CHEMBL612545
 Ki 5.44 5.44 3600.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 Ki 5.41 5.41 3900.0 1
A549
CHEMBL392
 EC50 5.28 5.28 5200.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 110.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3-phosphoinositide-dependent protein kinase 1 Ki = 1.4 nM 8.85 Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PK... 22040023
3-phosphoinositide-dependent protein kinase 1 IC50 = 200.0 nM 6.7 Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human SKOV3 cells af... 22040023
3-phosphoinositide-dependent protein kinase 1 IC50 = 300.0 nM 6.52 Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human A549 cells aft... 22040023
3-phosphoinositide-dependent protein kinase 1 IC50 = 320.0 nM 6.5 Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells aft... 22040023
Aurora kinase A IC50 = 820.0 nM 6.09 Inhibition of Aurora A 22040023
Glycogen synthase kinase-3 beta IC50 = 860.0 nM 6.07 Inhibition of GSK3-beta 22040023
High affinity nerve growth factor receptor IC50 = 910.0 nM 6.04 Inhibition of TrkA 22040023
RAC-alpha serine/threonine-protein kinase Ki = 1100.0 nM 5.96 Inhibition of His-tagged AKT1 using 5FAM-GRPRTSSFAEGCONH2 as substrate by fluore... 22040023
Serine/threonine-protein kinase MARK1 IC50 = 1300.0 nM 5.89 Inhibition of MARK1 22040023
NCI-H460 EC50 = 1700.0 nM 5.77 Antiproliferative activity against human H460 cells after 72 hrs by resazurin re... 22040023
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 1900.0 nM 5.72 Inhibition of mouse PI3Kalpha after 30 mins by fluorescence polarization assay 22040023
Unchecked Ki = 3600.0 nM 5.44 Inhibition of recombinant GST-tagged P70S6K using 5FAM-KRSRTRTDSYSAGQ-COOH as su... 22040023
Serine/threonine-protein kinase mTOR Ki = 3900.0 nM 5.41 Inhibition of GST-tagged mTOR assessed as phosphorylation at Thr46 in GFP-4E-BP1... 22040023
A549 EC50 = 5200.0 nM 5.28 Antiproliferative activity against human A549 cells after 72 hrs by resazurin re... 22040023

Literature References

PubMed DOI Target Context # Activities
22040023 10.1021/jm201019k Unchecked 11
22040023 10.1021/jm201019k 3-phosphoinositide-dependent protein kinase 1 4
22040023 10.1021/jm201019k Glycogen synthase kinase-3 beta 2
22040023 10.1021/jm201019k High affinity nerve growth factor receptor 2
22040023 10.1021/jm201019k Aurora kinase A 2
22040023 10.1021/jm201019k Serine/threonine-protein kinase MARK1 2
22040023 10.1021/jm201019k RAC-alpha serine/threonine-protein kinase 2
22040023 10.1021/jm201019k Serine/threonine-protein kinase TAO2 1
22040023 10.1021/jm201019k cAMP-dependent protein kinase catalytic subunit alpha 1
22040023 10.1021/jm201019k Serine/threonine-protein kinase Chk2 1
22040023 10.1021/jm201019k NCI-H460 1
22040023 10.1021/jm201019k A549 1
22040023 10.1021/jm201019k Serine/threonine-protein kinase mTOR 1
22040023 10.1021/jm201019k Liver microsomes 1
22040023 10.1021/jm201019k ADMET 1
22040023 10.1021/jm201019k No relevant target 1
22040023 10.1021/jm201019k Cytochrome P450 3A4 1
22040023 10.1021/jm201019k Cytochrome P450 2D6 1
22040023 10.1021/jm201019k Cytochrome P450 2C9 1
22040023 10.1021/jm201019k Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine