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Compound Detail

CHEMBL5712061

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CN(C)C/C=C/C(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5712061
Phase Preclinical
Structure Type MOL
InChI Key ZCSUZSPITGQRCI-RMKNXTFCSA-N
6
Targets
10
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

653.8
MW (Da)
5.79
ALogP
7
HBA
3
HBD
119.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H39N7O3
MW 653.79
Aromatic Rings 6
Heavy Atoms 49
NP-Likeness -1.03

Activity Summary

EC50 5 meas. best 6.37
IC50 3 meas. best 7.97
Ki 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 7.97 7.1467 10.7 3
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Ki 7.7 7.59 20.2 2
ZR-75-1
CHEMBL614393
 EC50 6.37 6.37 427.0 1
T47D
CHEMBL614361
 EC50 5.67 5.67 2114.0 1
BT-474
CHEMBL614529
 EC50 4.92 4.92 11971.0 1
AN3-CA
CHEMBL1075392
 EC50 4.81 4.81 15333.0 1
MCF7
CHEMBL387
 EC50 4.69 4.69 20267.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 10.7 nM 7.97 Biochemical Assays: iFLiK and HTRF studies were carried out as described in Z. F... -
RAC-alpha serine/threonine-protein kinase IC50 = 18.1 nM 7.74 Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 4... 30996949
RAC-alpha serine/threonine-protein kinase Ki = 20.2 nM 7.7 Biochemical Assays: iFLiK and HTRF studies were carried out as described in Z. F... -
RAC-alpha serine/threonine-protein kinase Ki = 33.0 nM 7.48 Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 4... 30996949
ZR-75-1 EC50 = 427.0 nM 6.37 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 30996949
RAC-alpha serine/threonine-protein kinase IC50 = 1843.0 nM 5.73 Biochemical Assays: iFLiK and HTRF studies were carried out as described in Z. F... -
T47D EC50 = 2114.0 nM 5.67 Antiproliferative activity against human T47D cells assessed as reduction in cel... 30996949
BT-474 EC50 = 11971.0 nM 4.92 Antiproliferative activity against human BT-474 cells assessed as reduction in c... 30996949
AN3-CA EC50 = 15333.0 nM 4.81 Antiproliferative activity against human AN3-CA cells assessed as reduction in c... 30996949
MCF7 EC50 = 20267.0 nM 4.69 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 30996949

Literature References

PubMed DOI Target Context # Activities
30996949 10.1039/c8sc05212c RAC-alpha serine/threonine-protein kinase 4
30996949 10.1039/c8sc05212c AN3-CA 1
30996949 10.1039/c8sc05212c T47D 1
30996949 10.1039/c8sc05212c ZR-75-1 1
30996949 10.1039/c8sc05212c MCF7 1
30996949 10.1039/c8sc05212c BT-474 1
30996949 10.1039/c8sc05212c KU-19-19 1

Data from ChEMBL 36 via Core Engine