Compound Detail

CHEMBL5426612

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C[C@@H]1CN(C(=O)c2nc(-c3ccc4c(c3)N(C3CCC3)[C@H](C)C(=O)N4C)n(-c3cccc(Cl)c3)n2)[C@@H](C)CN1C(=O)c1nc(-c2ccc3c(c2)N(C2CCC2)[C@H](C)C(=O)N3C)n(-c2cccc(Cl)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5426612
Phase	Preclinical
Structure Type	MOL
InChI Key	WKWDVZBBGILLDQ-VWPRMMSESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

982.0

MW (Da)

8.31

ALogP

HBA

HBD

149.1

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C52H54Cl2N12O4
MW	981.99
Aromatic Rings	6
Heavy Atoms	70
NP-Likeness	-0.73

Activity Summary

IC50 3 meas. best 10.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ty-82 CHEMBL5465452	IC50	10.3	10.3	0.1	1
MM1.S CHEMBL4296471	IC50	10.15	10.15	0.1	1
MV4-11 CHEMBL613835	IC50	9.11	9.11	0.8	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	6.0	mL.min-1.g-1	Homo sapiens
CL	1.6	mL.min-1.g-1	Canis lupus familiaris
CL	6.2	mL.min-1.g-1	Mus musculus
T1/2	3.858	hr	Homo sapiens
T1/2	14.65	hr	Canis lupus familiaris
T1/2	3.72	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ty-82	IC50	=	0.05	nM	10.3	Antiproliferative activity against human Ty-82 cells incubated for 72 hrs by sul...	35714446
MM1.S	IC50	=	0.07	nM	10.15	Antiproliferative activity against human MM1.S cells incubated for 72 hrs by sul...	35714446
MV4-11	IC50	=	0.77	nM	9.11	Antitumor activity against human MV4-11 cells xenografted in BALB/c mouse at 0.6...	35714446

Literature References

PubMed	DOI	Target Context	# Activities
35714446	10.1016/j.ejmech.2022.114519	Ty-82	9
35714446	10.1016/j.ejmech.2022.114519	ADMET	9
35714446	10.1016/j.ejmech.2022.114519	CAPAN-1	5
35714446	10.1016/j.ejmech.2022.114519	MV4-11	2
35714446	10.1016/j.ejmech.2022.114519	MM1.S	1

Data from ChEMBL 36 via Core Engine