Compound Detail

CHEMBL5414256

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Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCCCC3)c(C#N)c(=O)n2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5414256
Phase	Preclinical
Structure Type	MOL
InChI Key	KKORABQVCKPBGA-MRXNPFEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

431.5

MW (Da)

3.74

ALogP

HBA

HBD

110.7

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase AKT CHEMBL2111353	IC50	9.05	7.185	0.9	2
T47D CHEMBL614361	IC50	7.07	7.07	86.0	1
SK-BR-3 CHEMBL613834	IC50	5.0	5.0	9941.0	1

Parameter	Value	Units	Species
CL	79.0	mL.min-1.kg-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase AKT	IC50	=	0.9	nM	9.05	Inhibition of AKT phosphorylation in human T47D cells harboring PI3Kalpha H1047R...	38477582
T47D	IC50	=	86.0	nM	7.07	Cytotoxicity against human T47D cells harboring PI3Kalpha H1047R mutant assessed...	38477582
Serine/threonine-protein kinase AKT	IC50	=	4739.0	nM	5.32	Inhibition of AKT phosphorylation in human SK-BR-3 cells harboring wildtype PI3K...	38477582
SK-BR-3	IC50	=	9941.0	nM	5.0	Cytotoxicity against human SK-BR-3 cells harboring wildtype PI3Kalpha assessed a...	38477582

PubMed	DOI	Target Context	# Activities
38477582	10.1021/acs.jmedchem.4c00078	Serine/threonine-protein kinase AKT	2
38477582	10.1021/acs.jmedchem.4c00078	T47D	1
38477582	10.1021/acs.jmedchem.4c00078	SK-BR-3	1
38477582	10.1021/acs.jmedchem.4c00078	ADMET	1

Data from ChEMBL 36 via Core Engine