Compound Detail

CHEMBL3234202

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CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CCC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3234202
Phase	Preclinical
Structure Type	MOL
InChI Key	SHSVXUUTGUMFAP-YUYZBOOHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

828.1

MW (Da)

5.11

ALogP

HBA

HBD

158.2

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 9.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor A, long form CHEMBL1783	IC50	9.92	9.92	0.1	1
HCT-116 CHEMBL394	IC50	9.16	9.16	0.7	1

Parameter	Value	Units	Species
T1/2	24.0	hr	-
T1/2	24.0	hr	-
T1/2	0.08333	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor A, long form	IC50	=	0.12	nM	9.92	Inhibition of VEGF-A production in human HCT116 cells after 12 hrs by alphaLISA ...	24660812
HCT-116	IC50	=	0.69	nM	9.16	Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay	24660812

PubMed	DOI	Target Context	# Activities
24660812	10.1021/jm4019965	Liver	13
24660812	10.1021/jm4019965	HCT-116	3
24660812	10.1021/jm4019965	No relevant target	2
24660812	10.1021/jm4019965	Vascular endothelial growth factor A, long form	1
24660812	10.1021/jm4019965	Plasma	1

Data from ChEMBL 36 via Core Engine