Compound Detail

CHEMBL5193325

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COC1CCC(NC[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)CC(=O)N4)[C@H]3C[C@H]32)c2ccc(Cl)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5193325
Phase	Preclinical
Structure Type	MOL
InChI Key	WZXPKDANYCNRFJ-HRZJXZCXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

553.1

MW (Da)

3.70

ALogP

HBA

HBD

99.7

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 9.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAC-gamma serine/threonine-protein kinase CHEMBL4816	IC50	9.3	9.3	0.5	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	8.89	8.89	1.3	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	IC50	8.16	8.16	6.9	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.74	5.74	1810.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.52	4.52	30000.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	4.52	4.52	30000.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.52	4.52	30000.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	4.52	4.52	30000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAC-gamma serine/threonine-protein kinase	IC50	=	0.5	nM	9.3	Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (...	35679512
RAC-alpha serine/threonine-protein kinase	IC50	=	1.3	nM	8.89	Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) cataly...	35679512
RAC-beta serine/threonine-protein kinase	IC50	=	6.9	nM	8.16	Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) cataly...	35679512
Cytochrome P450 3A4	IC50	=	1810.0	nM	5.74	Inhibition of CYP3A4 in human liver microsomes at 0.01 to 30 uM using phenacetin...	35679512
Cytochrome P450 2D6	IC50	=	30000.0	nM	4.52	Inhibition of CYP2D6 in human liver microsomes at 0.01 to 30 uM using dextrometh...	35679512
Cytochrome P450 2C19	IC50	=	30000.0	nM	4.52	Inhibition of CYP2C19 in human liver microsomes at 0.01 to 30 uM using mephenyto...	35679512
Cytochrome P450 1A2	IC50	=	30000.0	nM	4.52	Inhibition of CYP1A2 in human liver microsomes at 0.01 to 30 uM using phenacetin...	35679512
Cytochrome P450 2C9	IC50	=	30000.0	nM	4.52	Inhibition of CYP2C9 in human liver microsomes at 0.01 to 30 uM using diclofenac...	35679512

PubMed	DOI	Target Context	# Activities
35679512	10.1021/acs.jmedchem.2c00527	Cytochrome P450 2D6	1
35679512	10.1021/acs.jmedchem.2c00527	Cytochrome P450 2C19	1
35679512	10.1021/acs.jmedchem.2c00527	RAC-alpha serine/threonine-protein kinase	1
35679512	10.1021/acs.jmedchem.2c00527	RAC-beta serine/threonine-protein kinase	1
35679512	10.1021/acs.jmedchem.2c00527	RAC-gamma serine/threonine-protein kinase	1
35679512	10.1021/acs.jmedchem.2c00527	Cytochrome P450 1A2	1
35679512	10.1021/acs.jmedchem.2c00527	Cytochrome P450 2C9	1
35679512	10.1021/acs.jmedchem.2c00527	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine