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Compound Detail

CHEMBL1940251

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CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN(C=O)[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940251
Phase Preclinical
Structure Type MOL
InChI Key TZOLUHQWLXJGBH-XMSQKQJNSA-N
11
Targets
14
Activities
3
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

488.5
MW (Da)
3.14
ALogP
9
HBA
2
HBD
131.9
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25FN8O2
MW 488.53
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.68

Activity Summary

IC50 7 meas. best 7.3
Ki 5 meas. best 9.15
EC50 2 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
 Ki 9.15 9.15 0.7 1
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
 IC50 7.3 7.1267 50.0 3
Serine/threonine-protein kinase MARK1
CHEMBL5940
 IC50 6.96 6.96 110.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL2499
 Ki 6.89 6.89 130.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.85 6.85 140.0 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Ki 6.77 6.77 170.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 6.75 6.75 180.0 1
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 6.7 6.7 200.0 1
NCI-H460
CHEMBL396
 EC50 6.16 6.16 700.0 1
Unchecked
CHEMBL612545
 Ki 6.05 6.05 890.0 1
A549
CHEMBL392
 EC50 5.75 5.75 1800.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 Ki 5.55 5.55 2800.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 62.0 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 = 0.7 nM 9.15 Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PK... 22040023
3-phosphoinositide-dependent protein kinase 1 IC50 = 50.0 nM 7.3 Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human A549 cells aft... 22040023
3-phosphoinositide-dependent protein kinase 1 IC50 = 70.0 nM 7.16 Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human SKOV3 cells af... 22040023
Serine/threonine-protein kinase MARK1 IC50 = 110.0 nM 6.96 Inhibition of MARK1 22040023
3-phosphoinositide-dependent protein kinase 1 IC50 = 120.0 nM 6.92 Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells aft... 22040023
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 130.0 nM 6.89 Inhibition of mouse PI3Kalpha after 30 mins by fluorescence polarization assay 22040023
Aurora kinase A IC50 = 140.0 nM 6.85 Inhibition of Aurora A 22040023
RAC-alpha serine/threonine-protein kinase Ki = 170.0 nM 6.77 Inhibition of His-tagged AKT1 using 5FAM-GRPRTSSFAEGCONH2 as substrate by fluore... 22040023
Glycogen synthase kinase-3 beta IC50 = 180.0 nM 6.75 Inhibition of GSK3-beta 22040023
High affinity nerve growth factor receptor IC50 = 200.0 nM 6.7 Inhibition of TrkA 22040023
NCI-H460 EC50 = 700.0 nM 6.16 Antiproliferative activity against human H460 cells after 72 hrs by resazurin re... 22040023
Unchecked Ki = 890.0 nM 6.05 Inhibition of recombinant GST-tagged P70S6K using 5FAM-KRSRTRTDSYSAGQ-COOH as su... 22040023
A549 EC50 = 1800.0 nM 5.75 Antiproliferative activity against human A549 cells after 72 hrs by resazurin re... 22040023
Serine/threonine-protein kinase mTOR Ki = 2800.0 nM 5.55 Inhibition of GST-tagged mTOR assessed as phosphorylation at Thr46 in GFP-4E-BP1... 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