Compound Detail

CHEMBL5188978

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Cl.O=C(CO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)N[C@@H]1CCNC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5188978
Phase	Preclinical
Structure Type	MOL
InChI Key	XFOUUDISTGUOAQ-MNEBBRPYSA-N
Parent Compound	CHEMBL5221861
Active Moiety	CHEMBL5221861

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.4

MW (Da)

1.67

ALogP

HBA

HBD

103.8

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	9.7	9.62	0.2	2

Parameter	Value	Units	Species
AUC	367.0	ng.hr.mL-1	Mus musculus
CL	323.33	mL.min-1.kg-1	Mus musculus
T1/2	3.7	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein kinase FLT3	IC50	=	0.2	nM	9.7	Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculo...	35489222
Receptor-type tyrosine-protein kinase FLT3	IC50	=	0.29	nM	9.54	Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residu...	35489222

PubMed	DOI	Target Context	# Activities
35489222	10.1016/j.ejmech.2022.114356	ADMET	4
35489222	10.1016/j.ejmech.2022.114356	MOLM-14	3
35489222	10.1016/j.ejmech.2022.114356	Receptor-type tyrosine-protein kinase FLT3	2
35489222	10.1016/j.ejmech.2022.114356	MV4-11	1

Data from ChEMBL 36 via Core Engine