Compound Detail

CHEMBL4798076

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CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCC(F)(F)CN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4798076
Phase	Preclinical
Structure Type	MOL
InChI Key	BYUBLBYXIGTGON-SZWLMQTOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

750.0

MW (Da)

5.81

ALogP

HBA

HBD

141.2

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DEL CHEMBL2366186	EC50	8.05	8.05	9.0	1
L-540 CHEMBL2366153	EC50	7.82	7.82	15.0	1
Unchecked CHEMBL612545	EC50	7.18	7.18	66.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DEL	EC50	=	9.0	nM	8.05	Antiproliferative against human DEL cells incubated for 96 hrs by cellTiter-Glo ...	32527543
L-540	EC50	=	15.0	nM	7.82	Antiproliferative against human L540cy cells incubated for 96 hrs by cellTiter-G...	32527543
Unchecked	EC50	=	66.0	nM	7.18	Antiproliferative against human DEL/BVR cells incubated for 96 hrs by cellTiter-...	32527543

PubMed	DOI	Target Context	# Activities
32527543	10.1016/j.bmcl.2020.127241	L-540	1
32527543	10.1016/j.bmcl.2020.127241	DEL	1
32527543	10.1016/j.bmcl.2020.127241	Unchecked	1
32527543	10.1016/j.bmcl.2020.127241	Tubulin	1

Data from ChEMBL 36 via Core Engine