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Compound Detail

CHEMBL3237589

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CCn1c2ccccc2c2cc(Nc3ccnc(NCCCN4CCOCC4)n3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3237589
Phase Preclinical
Structure Type MOL
InChI Key AFTZZRFCMOAFCR-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

430.6
MW (Da)
4.48
ALogP
7
HBA
2
HBD
67.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N6O
MW 430.56
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.68

Activity Summary

IC50 8 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1
Ras-related C3 botulinum toxin substrate 1
CHEMBL6094
 IC50 5.96 5.8343 1100.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of Rac1/Vav2 GTPase in human MDA-MB-435 cells 34236862
Ras-related C3 botulinum toxin substrate 1 IC50 = 1100.0 nM 5.96 Inhibition of Rac1 in human MDA-MB-435 cells after 24 hrs by G-LISA assay 24520998
Ras-related C3 botulinum toxin substrate 1 IC50 = 1100.0 nM 5.96 Inhibition of Rac1 in human MDA-MB-435 cells assessed as reduction in Rac-GTP le... 29358027
Ras-related C3 botulinum toxin substrate 1 IC50 = 1100.0 nM 5.96 Inhibition of Vav2 binding to Rac1 G15A mutant in human MDA-MB-231 cells after 1... 29358027
Ras-related C3 botulinum toxin substrate 1 IC50 = 1100.0 nM 5.96 Inhibition of Rac1 in human MDA-MB-435 cells incubated for 24 hrs by G-LISA Rac1... -
Ras-related C3 botulinum toxin substrate 1 IC50 = 1100.0 nM 5.96 Inhibition of Rac1 in human MDA-MB-435 cells incubated for 24 hrs by pull-down a... 37253305
Ras-related C3 botulinum toxin substrate 1 IC50 = 3000.0 nM 5.52 Inhibition of Rac1 in human MDA-MB-231 cells assessed as reduction in Rac-GTP le... 29358027
Ras-related C3 botulinum toxin substrate 1 IC50 = 3000.0 nM 5.52 Inhibition of Rac1 in human MDA-MB-231 cells by Western blotting based pulldown ... -

Literature References

PubMed DOI Target Context # Activities
29358027 10.1016/j.bmc.2018.01.003 Ras-related C3 botulinum toxin substrate 1 4
29358027 10.1016/j.bmc.2018.01.003 MDA-MB-231 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
24520998 10.1021/jm401924s Ras-related C3 botulinum toxin substrate 1 1
29358027 10.1016/j.bmc.2018.01.003 MCF7 1
29358027 10.1016/j.bmc.2018.01.003 MCF-10A 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
34236862 10.1021/acs.jmedchem.1c00410 Unchecked 1
37253305 10.1016/j.bmc.2023.117337 Ras-related C3 botulinum toxin substrate 1 1
38157838 10.1016/j.bmc.2023.117561 Unchecked 1

Data from ChEMBL 36 via Core Engine