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Compound Detail

CHEMBL5712066

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C=CC(=O)Nc1ccc(C(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5712066
Phase Preclinical
Structure Type MOL
InChI Key HPNFXAQTRASOEA-UHFFFAOYSA-N
7
Targets
8
Activities
3
Assay Types
4
PK Parameters
8
Publications
0
Known Names

Molecular Properties

589.7
MW (Da)
5.84
ALogP
6
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 C34H31N5O3S
MW 589.72
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -1.05

Activity Summary

EC50 6 meas. best 7.48
IC50 1 meas. best 7.85
Ki 1 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 7.85 7.85 14.0 1
ZR-75-1
CHEMBL614393
 EC50 7.48 7.48 33.0 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Ki 7.41 7.41 39.3 1
T47D
CHEMBL614361
 EC50 6.74 6.74 183.0 1
AN3-CA
CHEMBL1075392
 EC50 6.06 6.06 879.0 1
BT-474
CHEMBL614529
 EC50 5.96 5.96 1104.0 1
MCF7
CHEMBL387
 EC50 5.92 5.92 1190.0 1
KU-19-19
CHEMBL1075483
 EC50 5.51 5.51 3055.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 12.0 mL.min-1.g-1 Homo sapiens
CL 24.0 mL.min-1.g-1 Mus musculus
T1/2 0.65 hr Homo sapiens
T1/2 0.9667 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 = 14.0 nM 7.85 Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 4... 30996949
ZR-75-1 EC50 = 33.0 nM 7.48 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 30996949
RAC-alpha serine/threonine-protein kinase Ki = 39.3 nM 7.41 Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 4... 30996949
T47D EC50 = 183.0 nM 6.74 Antiproliferative activity against human T47D cells assessed as reduction in cel... 30996949
AN3-CA EC50 = 879.0 nM 6.06 Antiproliferative activity against human AN3-CA cells assessed as reduction in c... 30996949
BT-474 EC50 = 1104.0 nM 5.96 Antiproliferative activity against human BT-474 cells assessed as reduction in c... 30996949
MCF7 EC50 = 1190.0 nM 5.92 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 30996949
KU-19-19 EC50 = 3055.0 nM 5.51 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