Compound Detail

CHEMBL5185656

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CCN(Cc1cc2c(cc1-c1cc3ccc4c(c3cn1)OCO4)OCO2)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5185656
Phase	Preclinical
Structure Type	MOL
InChI Key	DKIPQTQYFUGDIF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

392.5

MW (Da)

4.59

ALogP

HBA

HBD

53.0

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H24N2O4
MW	392.46
Aromatic Rings	3
Heavy Atoms	29
NP-Likeness	-0.16

Activity Summary

IC50 14 meas. best 4.99

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCCLM9 CHEMBL5209889	IC50	4.99	4.99	10200.0	1
HT-29 CHEMBL384	IC50	4.82	4.82	15050.0	1
BGC-823 CHEMBL614526	IC50	4.74	4.74	18020.0	1
Huh-7 CHEMBL614039	IC50	4.73	4.73	18670.0	1
C6 CHEMBL614657	IC50	4.68	4.68	20920.0	1
MGC-803 CHEMBL3706566	IC50	4.63	4.63	23420.0	1
HepG2 CHEMBL395	IC50	4.61	4.61	24490.0	1
HGC-27 CHEMBL1075463	IC50	4.51	4.51	30900.0	1
SW480 CHEMBL612544	IC50	4.37	4.37	43130.0	1
HCT-116 CHEMBL394	IC50	4.36	4.36	43900.0	1
RKO CHEMBL614879	IC50	4.28	4.28	52330.0	1
SGC-7901 CHEMBL614909	IC50	4.24	4.24	57470.0	1
U-87 MG CHEMBL614247	IC50	4.04	4.04	91530.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCCLM9	IC50	=	10200.0	nM	4.99	Antiproliferative activity against human HCCLM9 cells measured after 72 hrs by M...	35462164
HT-29	IC50	=	15050.0	nM	4.82	Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT...	35462164
BGC-823	IC50	=	18020.0	nM	4.74	Antiproliferative activity against human BGC-823 cells measured after 72 hrs by ...	35462164
Huh-7	IC50	=	18670.0	nM	4.73	Antiproliferative activity against human Huh-7 cells measured after 72 hrs by MT...	35462164
C6	IC50	=	20920.0	nM	4.68	Antiproliferative activity against human C6 cells measured after 72 hrs by MTT a...	35462164
MGC-803	IC50	=	23420.0	nM	4.63	Antiproliferative activity against human MGC-803 cells measured after 72 hrs by ...	35462164
HepG2	IC50	=	24490.0	nM	4.61	Antiproliferative activity against human HepG2 cells measured after 72 hrs by MT...	35462164
HGC-27	IC50	=	30900.0	nM	4.51	Antiproliferative activity against human HGC-27 cells measured after 72 hrs by M...	35462164
SW480	IC50	=	43130.0	nM	4.37	Antiproliferative activity against human SW480 cells measured after 72 hrs by MT...	35462164
HCT-116	IC50	=	43900.0	nM	4.36	Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ...	35462164
RKO	IC50	=	52330.0	nM	4.28	Antiproliferative activity against human RKO cells measured after 72 hrs by MTT ...	35462164
SGC-7901	IC50	=	57470.0	nM	4.24	Antiproliferative activity against human SGC-7901 cells measured after 72 hrs by...	35462164
U-87 MG	IC50	=	91530.0	nM	4.04	Antiproliferative activity against human U87 cells measured after 72 hrs by MTT ...	35462164

Literature References

PubMed	DOI	Target Context	# Activities
35462164	10.1016/j.ejmech.2022.114376	HCCLM9	1
35462164	10.1016/j.ejmech.2022.114376	Huh-7	1
35462164	10.1016/j.ejmech.2022.114376	HepG2	1
35462164	10.1016/j.ejmech.2022.114376	HT-29	1
35462164	10.1016/j.ejmech.2022.114376	HCT-116	1
35462164	10.1016/j.ejmech.2022.114376	SW480	1
35462164	10.1016/j.ejmech.2022.114376	RKO	1
35462164	10.1016/j.ejmech.2022.114376	HGC-27	1
35462164	10.1016/j.ejmech.2022.114376	SGC-7901	1
35462164	10.1016/j.ejmech.2022.114376	BGC-823	1
35462164	10.1016/j.ejmech.2022.114376	MGC-803	1
35462164	10.1016/j.ejmech.2022.114376	C6	1
35462164	10.1016/j.ejmech.2022.114376	U-87 MG	1
35462164	10.1016/j.ejmech.2022.114376	A549	1
35462164	10.1016/j.ejmech.2022.114376	L02	1

Data from ChEMBL 36 via Core Engine