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Compound Detail

CHEMBL5712049

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C=CC(=O)Nc1cc(NC(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5712049
Phase Preclinical
Structure Type MOL
InChI Key LRGXTKXODXMFAS-UHFFFAOYSA-N
7
Targets
13
Activities
4
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

633.1
MW (Da)
6.82
ALogP
5
HBA
4
HBD
119.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H33ClN6O3
MW 633.15
Aromatic Rings 5
Heavy Atoms 46
NP-Likeness -1.28

Activity Summary

EC50 6 meas. best 7.41
IC50 4 meas. best 8.22
Ki 2 meas. best 7.76
Kd 1 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 8.22 7.505 6.0 4
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Ki 7.76 7.74 17.5 2
ZR-75-1
CHEMBL614393
 EC50 7.41 7.41 39.0 1
T47D
CHEMBL614361
 EC50 6.47 6.47 336.0 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Kd 6.33 6.33 468.0 1
MCF7
CHEMBL387
 EC50 5.95 5.95 1111.0 1
KU-19-19
CHEMBL1075483
 EC50 5.78 5.78 1660.0 1
BT-474
CHEMBL614529
 EC50 5.75 5.75 1785.0 1
AN3-CA
CHEMBL1075392
 EC50 5.69 5.69 2063.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 24.0 mL.min-1.g-1 Homo sapiens
CL 68.0 mL.min-1.g-1 Mus musculus
T1/2 0.3167 hr Homo sapiens
T1/2 0.3333 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 = 6.0 nM 8.22 Biochemical Assays: iFLiK and HTRF studies were carried out as described in Z. F... -
RAC-alpha serine/threonine-protein kinase IC50 = 8.9 nM 8.05 Biochemical Assays: iFLiK and HTRF studies were carried out as described in Z. F... -
RAC-alpha serine/threonine-protein kinase IC50 = 9.1 nM 8.04 Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 4... 30996949
RAC-alpha serine/threonine-protein kinase Ki = 17.5 nM 7.76 Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 4... 30996949
RAC-alpha serine/threonine-protein kinase Ki = 18.9 nM 7.72 Biochemical Assays: iFLiK and HTRF studies were carried out as described in Z. F... -
ZR-75-1 EC50 = 39.0 nM 7.41 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 30996949
T47D EC50 = 336.0 nM 6.47 Antiproliferative activity against human T47D cells assessed as reduction in cel... 30996949
RAC-alpha serine/threonine-protein kinase Kd = 468.0 nM 6.33 Biochemical Assays: iFLiK and HTRF studies were carried out as described in Z. F... -
MCF7 EC50 = 1111.0 nM 5.95 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 30996949
KU-19-19 EC50 = 1660.0 nM 5.78 Antiproliferative activity against human KU-19-19 cells assessed as reduction in... 30996949
BT-474 EC50 = 1785.0 nM 5.75 Antiproliferative activity against human BT-474 cells assessed as reduction in c... 30996949
RAC-alpha serine/threonine-protein kinase IC50 = 1951.0 nM 5.71 Biochemical Assays: iFLiK and HTRF studies were carried out as described in Z. F... -
AN3-CA EC50 = 2063.0 nM 5.69 Antiproliferative activity against human AN3-CA cells assessed as reduction in c... 30996949

Literature References

PubMed DOI Target Context # Activities
30996949 10.1039/c8sc05212c RAC-alpha serine/threonine-protein kinase 6
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