Compound Detail

CHEMBL1643766

13-EPI-TUBULYSIN D

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CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[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	CHEMBL1643766
Name	13-EPI-TUBULYSIN D
Phase	Preclinical
Structure Type	MOL
InChI Key	RXKZEOMBVZELEA-OZMYYLJDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

713.9

MW (Da)

4.75

ALogP

HBA

HBD

167.0

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 7.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	7.01	7.01	98.0	1
MCF7 CHEMBL387	IC50	6.62	6.62	240.0	1
HCT-116 CHEMBL394	IC50	6.04	6.04	920.0	1
A549 CHEMBL392	IC50	5.92	5.92	1200.0	1
Tubulin CHEMBL2111354	IC50	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	98.0	nM	7.01	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	21106374
MCF7	IC50	=	240.0	nM	6.62	Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay	21106374
HCT-116	IC50	=	920.0	nM	6.04	Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay	21106374
A549	IC50	=	1200.0	nM	5.92	Cytotoxicity against human A549 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
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