Compound Detail

CHEMBL455213

TUBULYSIN D

Enter ChEMBL ID:

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

CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL455213
Name	TUBULYSIN D
Phase	Preclinical
Structure Type	MOL
InChI Key	SAJNCFZAPSBQTQ-HZZFHOQESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

828.1

MW (Da)

6.00

ALogP

HBA

HBD

184.5

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 7 meas. best 10.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	10.89	10.89	0.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	9.51	9.51	0.3	2
MCF7 CHEMBL387	IC50	9.17	9.17	0.7	1
Tubulin CHEMBL2111354	IC50	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	0.013	nM	10.89	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	21106374
NON-PROTEIN TARGET	IC50	=	0.31	nM	9.51	Anticancer activity against multidrug-resistant human KBV1 cells	18314944
NON-PROTEIN TARGET	IC50	=	0.31	nM	9.51	Anticancer activity against human KBV1 cells expressing P-gp	19102699
MCF7	IC50	=	0.67	nM	9.17	Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay	21106374
Tubulin	IC50	=	1700.0	nM	5.77	Inhibition of porcine brain tubulin polymerization by microtubule assembly assay	21106374

PubMed	DOI	Target Context	# Activities
18314944	10.1021/jm701321p	NON-PROTEIN TARGET	1
19102699	10.1021/jm8013579	NON-PROTEIN TARGET	1
21106374	10.1016/j.bmcl.2010.10.118	Tubulin	1
21106374	10.1016/j.bmcl.2010.10.118	HL-60	1
21106374	10.1016/j.bmcl.2010.10.118	HCT-116	1
21106374	10.1016/j.bmcl.2010.10.118	MCF7	1
21106374	10.1016/j.bmcl.2010.10.118	A549	1

Data from ChEMBL 36 via Core Engine