Compound Detail

CHEMBL5288932

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C1NC(=O)N2[C@H](c3cc(Cl)c(F)c(Cl)c3)c3cc4c(cc3C[C@@H]12)OCCO4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5288932
Phase	Preclinical
Structure Type	MOL
InChI Key	YXPLINVOJSOHDQ-SUMWQHHRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

423.2

MW (Da)

3.47

ALogP

HBA

HBD

67.9

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	7.64	7.64	22.9	1
HT-29 CHEMBL384	IC50	7.63	7.63	23.2	1
K562 CHEMBL385	IC50	7.31	7.31	49.0	1
MCF7 CHEMBL387	IC50	7.31	7.31	48.8	1

Parameter	Value	Units	Species
CL	121.0	mL.min-1.kg-1	Homo sapiens
T1/2	0.2395	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	22.9	nM	7.64	Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ...	36471625
HT-29	IC50	=	23.2	nM	7.63	Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT...	36471625
K562	IC50	=	49.0	nM	7.31	Antiproliferative activity against human K562 cells measured after 72 hrs by MTT...	36471625
MCF7	IC50	=	48.81	nM	7.31	Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT...	36471625

PubMed	DOI	Target Context	# Activities
36471625	10.1021/acs.jmedchem.2c01595	ADMET	2
36471625	10.1021/acs.jmedchem.2c01595	K562	1
36471625	10.1021/acs.jmedchem.2c01595	MCF7	1
36471625	10.1021/acs.jmedchem.2c01595	HT-29	1
36471625	10.1021/acs.jmedchem.2c01595	HCT-116	1

Data from ChEMBL 36 via Core Engine