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Compound Detail

CHEMBL5712042

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C=CC(=O)Nc1cccc(C(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5712042
Phase Preclinical
Structure Type MOL
InChI Key NIVNUJQVBHZNPS-UHFFFAOYSA-N
7
Targets
13
Activities
4
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

583.7
MW (Da)
5.78
ALogP
5
HBA
3
HBD
107.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H33N5O3
MW 583.69
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness -1.05

Activity Summary

EC50 6 meas. best 7.96
IC50 4 meas. best 8.82
Ki 2 meas. best 8.34
Kd 1 meas. best 6.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 8.82 8.0275 1.5 4
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Ki 8.34 8.255 4.6 2
ZR-75-1
CHEMBL614393
 EC50 7.96 7.96 11.0 1
T47D
CHEMBL614361
 EC50 7.02 7.02 95.0 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Kd 6.67 6.67 216.0 1
MCF7
CHEMBL387
 EC50 6.47 6.47 336.0 1
AN3-CA
CHEMBL1075392
 EC50 6.42 6.42 382.0 1
BT-474
CHEMBL614529
 EC50 6.33 6.33 464.0 1
KU-19-19
CHEMBL1075483
 EC50 4.83 4.83 14942.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.0 mL.min-1.g-1 Homo sapiens
CL 8.0 mL.min-1.g-1 Mus musculus
T1/2 0.9667 hr Homo sapiens
T1/2 2.883 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 1.5 nM 8.82 Biochemical Assays: iFLiK and HTRF studies were carried out as described in Z. F... -
RAC-alpha serine/threonine-protein kinase IC50 = 2.7 nM 8.57 Biochemical Assays: iFLiK and HTRF studies were carried out as described in Z. F... -
RAC-alpha serine/threonine-protein kinase IC50 = 3.6 nM 8.44 Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 4... 30996949
RAC-alpha serine/threonine-protein kinase Ki = 4.6 nM 8.34 Biochemical Assays: iFLiK and HTRF studies were carried out as described in Z. F... -
RAC-alpha serine/threonine-protein kinase Ki = 6.8 nM 8.17 Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 4... 30996949
ZR-75-1 EC50 = 11.0 nM 7.96 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 30996949
T47D EC50 = 95.0 nM 7.02 Antiproliferative activity against human T47D cells assessed as reduction in cel... 30996949
RAC-alpha serine/threonine-protein kinase Kd = 216.0 nM 6.67 Biochemical Assays: iFLiK and HTRF studies were carried out as described in Z. F... -
MCF7 EC50 = 336.0 nM 6.47 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 30996949
AN3-CA EC50 = 382.0 nM 6.42 Antiproliferative activity against human AN3-CA cells assessed as reduction in c... 30996949
BT-474 EC50 = 464.0 nM 6.33 Antiproliferative activity against human BT-474 cells assessed as reduction in c... 30996949
RAC-alpha serine/threonine-protein kinase IC50 = 525.0 nM 6.28 Biochemical Assays: iFLiK and HTRF studies were carried out as described in Z. F... -
KU-19-19 EC50 = 14942.0 nM 4.83 Antiproliferative activity against human KU-19-19 cells assessed as reduction in... 30996949

Literature References

PubMed DOI Target Context # Activities
30996949 10.1039/c8sc05212c RAC-alpha serine/threonine-protein kinase 5
30996949 10.1039/c8sc05212c ADMET 4
30996949 10.1039/c8sc05212c Protein kinase C beta type 2
30996949 10.1039/c8sc05212c Serine/threonine-protein kinase N1 2
30996949 10.1039/c8sc05212c Cell division control protein 42 homolog 2
30996949 10.1039/c8sc05212c Ribosomal protein S6 kinase alpha-3 1
30996949 10.1039/c8sc05212c MAP kinase-activated protein kinase 3 1
30996949 10.1039/c8sc05212c Tyrosine-protein kinase JAK3 1
30996949 10.1039/c8sc05212c Protein kinase C alpha type 1
30996949 10.1039/c8sc05212c Ribosomal protein S6 kinase alpha-1 1
30996949 10.1039/c8sc05212c Glycogen synthase kinase-3 beta 1
30996949 10.1039/c8sc05212c Serine/threonine-protein kinase Sgk1 1
30996949 10.1039/c8sc05212c PAS domain-containing serine/threonine-protein kinase 1
30996949 10.1039/c8sc05212c Ribosomal protein S6 kinase alpha-2 1
30996949 10.1039/c8sc05212c Rho-associated protein kinase 1 1
30996949 10.1039/c8sc05212c AMPK alpha2/beta1/gamma1 1
30996949 10.1039/c8sc05212c RAC-gamma serine/threonine-protein kinase 1
30996949 10.1039/c8sc05212c Cytoplasmic tyrosine-protein kinase BMX 1
30996949 10.1039/c8sc05212c AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 1
30996949 10.1039/c8sc05212c Maternal embryonic leucine zipper kinase 1

Data from ChEMBL 36 via Core Engine