Compound Detail

CHEMBL1535331

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CCN(CC)CCCC(C)Nc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1.Cl.Cl.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1535331
Phase	Preclinical
Structure Type	MOL
InChI Key	CPUHORIUXPQCHW-UHFFFAOYSA-N
Parent Compound	CHEMBL257119
Active Moiety	CHEMBL257119

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

421.6

MW (Da)

4.89

ALogP

HBA

HBD

92.0

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ras-related C3 botulinum toxin substrate 1 CHEMBL5628	IC50	5.58	5.29	2600.0	2
Unchecked CHEMBL612545	IC50	4.3	4.3	50000.0	1
Ras-related C3 botulinum toxin substrate 1 CHEMBL6094	IC50	4.02	4.02	95000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ras-related C3 botulinum toxin substrate 1	IC50	=	2600.0	nM	5.58	Inhibition of Rac1 in mouse NIH/3T3 cells assessed as reduction in Rac activator...	-
Ras-related C3 botulinum toxin substrate 1	IC50	=	10000.0	nM	5.0	Inhibition of Rac1 activation in mouse NIH/3T3 cells lysates pre-incubated for 1...	-
Unchecked	IC50	=	50000.0	nM	4.3	Inhibition of Rac1-Tiam1/Rac1-TrioN GTPase in human NIH3T3 cells	34236862
Ras-related C3 botulinum toxin substrate 1	IC50	=	95000.0	nM	4.02	Inhibition of Rac1 in human MDA-MB-435 cells incubated for 24 hrs by G-LISA Rac1...	-

PubMed	DOI	Target Context	# Activities
34236862	10.1021/acs.jmedchem.1c00410	Unchecked	1

Data from ChEMBL 36 via Core Engine