Compound Detail

CHEMBL5402867

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Cc1ccc(-n2nc(C(=O)N3C[C@H](C)N(C(=O)c4nc(-c5ccc6c(c5)N(C5CCC5)[C@H](C)C(=O)N6C)n(-c5ccc(C)cc5)n4)C[C@H]3C)nc2-c2ccc3c(c2)N(C2CCC2)[C@H](C)C(=O)N3C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5402867
Phase	Preclinical
Structure Type	MOL
InChI Key	NWUCWWPAUFQSEU-IYKITFJXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

941.1

MW (Da)

7.62

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	C54H60N12O4
MW	941.15
Aromatic Rings	6
Heavy Atoms	70
NP-Likeness	-0.63

Activity Summary

IC50 2 meas. best 10.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MM1.S CHEMBL4296471	IC50	10.4	10.4	0.0	1
Ty-82 CHEMBL5465452	IC50	10.3	10.3	0.1	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	0.5	mL.min-1.g-1	Homo sapiens
CL	0.7	mL.min-1.g-1	Canis lupus familiaris
CL	2.4	mL.min-1.g-1	Mus musculus
T1/2	48.73	hr	Homo sapiens
T1/2	34.71	hr	Canis lupus familiaris
T1/2	9.482	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MM1.S	IC50	=	0.04	nM	10.4	Antiproliferative activity against human MM1.S cells incubated for 72 hrs by sul...	35714446
Ty-82	IC50	=	0.05	nM	10.3	Antiproliferative activity against human Ty-82 cells incubated for 72 hrs by sul...	35714446

Literature References

PubMed	DOI	Target Context	# Activities
35714446	10.1016/j.ejmech.2022.114519	ADMET	8
35714446	10.1016/j.ejmech.2022.114519	Ty-82	2
35714446	10.1016/j.ejmech.2022.114519	MM1.S	1

Data from ChEMBL 36 via Core Engine