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Compound Detail

CHEMBL5712063

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C=CC(=O)Nc1cc2c(cc1Cl)[nH]c(=O)n2C1CCN(Cc2ccc(-c3nc4cc[nH]c(=O)c4cc3-c3ccccc3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5712063
Phase Preclinical
Structure Type MOL
InChI Key APCSTSDFTPTBCD-UHFFFAOYSA-N
7
Targets
8
Activities
3
Assay Types
4
PK Parameters
8
Publications
0
Known Names

Molecular Properties

631.1
MW (Da)
6.52
ALogP
6
HBA
3
HBD
115.9
PSA (Ų)
0.17
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H31ClN6O3
MW 631.14
Aromatic Rings 6
Heavy Atoms 46
NP-Likeness -1.05

Activity Summary

EC50 6 meas. best 8.7
IC50 1 meas. best 8.92
Ki 1 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 8.92 8.92 1.2 1
ZR-75-1
CHEMBL614393
 EC50 8.7 8.7 2.0 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Ki 8.39 8.39 4.1 1
T47D
CHEMBL614361
 EC50 7.6 7.6 25.0 1
MCF7
CHEMBL387
 EC50 6.86 6.86 138.0 1
AN3-CA
CHEMBL1075392
 EC50 6.8 6.8 159.0 1
BT-474
CHEMBL614529
 EC50 6.59 6.59 259.0 1
KU-19-19
CHEMBL1075483
 EC50 5.64 5.64 2313.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 5.0 mL.min-1.g-1 Homo sapiens
CL 34.0 mL.min-1.g-1 Mus musculus
T1/2 1.45 hr Homo sapiens
T1/2 0.6833 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 = 1.2 nM 8.92 Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 4... 30996949
ZR-75-1 EC50 = 2.0 nM 8.7 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 30996949
RAC-alpha serine/threonine-protein kinase Ki = 4.1 nM 8.39 Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 4... 30996949
T47D EC50 = 25.0 nM 7.6 Antiproliferative activity against human T47D cells assessed as reduction in cel... 30996949
MCF7 EC50 = 138.0 nM 6.86 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 30996949
AN3-CA EC50 = 159.0 nM 6.8 Antiproliferative activity against human AN3-CA cells assessed as reduction in c... 30996949
BT-474 EC50 = 259.0 nM 6.59 Antiproliferative activity against human BT-474 cells assessed as reduction in c... 30996949
KU-19-19 EC50 = 2313.0 nM 5.64 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 4
30996949 10.1039/c8sc05212c ADMET 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