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Compound Detail

CHEMBL494060

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CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCNCCc3ccc(OC)cc3)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494060
Phase Preclinical
Structure Type MOL
InChI Key JHMAEWUXAYBMPA-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

519.6
MW (Da)
2.82
ALogP
11
HBA
3
HBD
146.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33N7O4
MW 519.61
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.82

Activity Summary

IC50 10 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 8.3 7.575 5.0 2
RAC-beta serine/threonine-protein kinase
CHEMBL2431
 IC50 8.22 8.22 6.0 1
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
 IC50 7.8 7.8 16.0 1
LNCaP
CHEMBL612518
 IC50 7.3 7.3 50.0 1
BT-474
CHEMBL614529
 IC50 6.58 6.58 260.0 1
Ribosomal protein S6 kinase alpha-1
CHEMBL2553
 IC50 5.6 5.6 2510.0 1
Rho-associated protein kinase 1
CHEMBL3231
 IC50 5.4 5.4 3980.0 1
HFF
CHEMBL614071
 IC50 5.31 5.31 4850.0 1
Ribosomal protein S6 kinase alpha-5
CHEMBL4237
 IC50 4.7 4.7 19900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 5.0 nM 8.3 Inhibition of human AKT1 18800763
RAC-beta serine/threonine-protein kinase IC50 = 6.0 nM 8.22 Inhibition of human AKT2 18800763
RAC-gamma serine/threonine-protein kinase IC50 = 16.0 nM 7.8 Inhibition of human AKT3 18800763
LNCaP IC50 = 50.0 nM 7.3 Antiproliferative activity against human LNCaP cells 18800763
RAC-alpha serine/threonine-protein kinase IC50 = 140.0 nM 6.85 Inhibition of AKT-mediated GSK3-beta phosphorylation in human BT474 cells 18800763
BT-474 IC50 = 260.0 nM 6.58 Antiproliferative activity against human BT474 cells 18800763
Ribosomal protein S6 kinase alpha-1 IC50 = 2510.0 nM 5.6 Inhibition of RSK1 18800763
Rho-associated protein kinase 1 IC50 = 3980.0 nM 5.4 Inhibition of human recombinant ROCK1 expressed in Sf9 cells 18800763
HFF IC50 = 4850.0 nM 5.31 Cytotoxicity against HFF cells 18800763
Ribosomal protein S6 kinase alpha-5 IC50 = 19900.0 nM 4.7 Inhibition of MSK1 18800763

Literature References

PubMed DOI Target Context # Activities
18800763 10.1021/jm8004527 RAC-alpha serine/threonine-protein kinase 2
18800763 10.1021/jm8004527 RAC-beta serine/threonine-protein kinase 1
18800763 10.1021/jm8004527 RAC-gamma serine/threonine-protein kinase 1
18800763 10.1021/jm8004527 Rho-associated protein kinase 1 1
18800763 10.1021/jm8004527 Ribosomal protein S6 kinase alpha-5 1
18800763 10.1021/jm8004527 BT-474 1
18800763 10.1021/jm8004527 LNCaP 1
18800763 10.1021/jm8004527 HFF 1
18800763 10.1021/jm8004527 Ribosomal protein S6 kinase alpha-1 1

Data from ChEMBL 36 via Core Engine