Compound Detail

CHEMBL5398059

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Cc1[nH]c2nc(N)[nH]c(=O)c2c1CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5398059
Phase	Preclinical
Structure Type	MOL
InChI Key	MRXAFOVLJCWIMT-NSHDSACASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.5

MW (Da)

1.04

ALogP

HBA

HBD

191.3

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 8.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.6	8.14	2.5	3
IGROV-1 CHEMBL613984	IC50	8.6	8.6	2.5	1
KB CHEMBL398	IC50	8.46	8.46	3.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	2.53	nM	8.6	Antiproliferative activity against chinese hamster RT-16 cells expressing human ...	38116433
IGROV-1	IC50	=	2.52	nM	8.6	Antiproliferative activity against human IGROV-1 cells assessed as inhibition of...	38116433
Unchecked	IC50	=	2.98	nM	8.53	Antiproliferative activity against chinese hamster D4 cells expressing human FR-...	38116433
KB	IC50	=	3.43	nM	8.46	Antiproliferative activity against human KB cells assessed as cell growth inhibi...	38116433
Unchecked	IC50	=	51.46	nM	7.29	Antiproliferative activity against chinese hamster R2 cells expressing human PCF...	38116433

PubMed	DOI	Target Context	# Activities
38116433	10.1021/acsmedchemlett.3c00326	Unchecked	9
38116433	10.1021/acsmedchemlett.3c00326	KB	3
38116433	10.1021/acsmedchemlett.3c00326	IGROV-1	1

Data from ChEMBL 36 via Core Engine