Compound Detail

CHEMBL3126408

Enter ChEMBL ID:

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

CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1)=C\CN(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3126408
Phase	Preclinical
Structure Type	MOL
InChI Key	VSVORQIMRUVRPE-MMPYLIGOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

526.7

MW (Da)

6.16

ALogP

HBA

HBD

68.7

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C30H42N2O4S
MW	526.74
Aromatic Rings	1
Heavy Atoms	37
NP-Likeness	1.65

Activity Summary

IC50 13 meas. best 9.09

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Jurkat CHEMBL397	IC50	9.09	9.09	0.8	1
HaCaT CHEMBL614392	IC50	9.05	9.05	0.9	1
RKO CHEMBL614879	IC50	8.92	8.92	1.2	1
ADMET CHEMBL612558	IC50	8.71	8.71	2.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.52	8.24	3.0	2
HeLa CHEMBL399	IC50	8.35	8.18	4.5	2
SK-MEL-2 CHEMBL614917	IC50	7.89	7.705	13.0	2
Unchecked CHEMBL612545	IC50	7.67	7.67	21.5	1
DNA polymerase alpha catalytic subunit CHEMBL1828	IC50	5.52	5.52	3000.0	1
DNA polymerase subunit gamma-1 CHEMBL2732	IC50	5.52	5.52	3000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	3.25	hr	-
T1/2	5.11	hr	-
T1/2	12.5	hr	-
T1/2	19.9	hr	-
T1/2	13.0	hr	-
T1/2	24.0	hr	-

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Jurkat	IC50	=	0.81	nM	9.09	Immunosuppressive activity in human Jurkat T cells assessed as inhibition of IL-...	24359706
HaCaT	IC50	=	0.9	nM	9.05	Antiproliferative activity against human HaCaT cells assessed as DNA synthesis l...	24359706
RKO	IC50	=	1.2	nM	8.92	Antiproliferative activity against human RKO cells assessed as DNA synthesis lev...	24359706
ADMET	IC50	=	1.97	nM	8.71	Antiproliferative activity against BAEC assessed as DNA synthesis level after 24...	24359706
NON-PROTEIN TARGET	IC50	=	3.0	nM	8.52	Antiproliferative activity against human Jurkat T cells assessed as DNA synthesi...	24359706
HeLa	IC50	=	4.5	nM	8.35	Antiproliferative activity against human HeLa cells assessed as DNA synthesis le...	24359706
HeLa	IC50	=	9.8	nM	8.01	Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay	24359706
NON-PROTEIN TARGET	IC50	=	11.0	nM	7.96	Antiproliferative activity against human Jurkat T cells after 72 hrs by MTT assa...	24359706
SK-MEL-2	IC50	=	13.0	nM	7.89	Antiproliferative activity against human SK-MEL-2 cells after 72 hrs by MTT assa...	24359706
Unchecked	IC50	=	21.5	nM	7.67	Binding affinity to eIF4A1/2 in rabbit reticulocyte lysate assessed as inhibitio...	24359706
SK-MEL-2	IC50	=	30.0	nM	7.52	Antiproliferative activity against human SK-MEL-2 cells after 72 hrs by MTT assa...	24359706
DNA polymerase subunit gamma-1	IC50	=	3000.0	nM	5.52	Inhibition of DNA polymerase-gamma (unknown origin) assessed as incorporation of...	24359706
DNA polymerase alpha catalytic subunit	IC50	=	3000.0	nM	5.52	Inhibition of DNA polymerase-alpha (unknown origin) assessed as incorporation of...	24359706

Literature References

PubMed	DOI	Target Context	# Activities
24359706	10.1016/j.bmc.2013.11.046	ADMET	8
24359706	10.1016/j.bmc.2013.11.046	No relevant target	3
24359706	10.1016/j.bmc.2013.11.046	SK-MEL-2	3
24359706	10.1016/j.bmc.2013.11.046	Unchecked	2
24359706	10.1016/j.bmc.2013.11.046	HeLa	2
24359706	10.1016/j.bmc.2013.11.046	NON-PROTEIN TARGET	2
24359706	10.1016/j.bmc.2013.11.046	MEF	1
24359706	10.1016/j.bmc.2013.11.046	Jurkat	1
24359706	10.1016/j.bmc.2013.11.046	HaCaT	1
24359706	10.1016/j.bmc.2013.11.046	RKO	1
24359706	10.1016/j.bmc.2013.11.046	DNA polymerase subunit gamma-1	1
24359706	10.1016/j.bmc.2013.11.046	DNA polymerase alpha catalytic subunit	1

Data from ChEMBL 36 via Core Engine