Compound Detail

CHEMBL388306

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CC(=O)O[C@@]12COC1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)O)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OCc4ccccc4)C21)C3(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL388306
Phase	Preclinical
Structure Type	MOL
InChI Key	GHRRVOCPDKWBKK-FUIBGZEJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

934.0

MW (Da)

2.49

ALogP

HBA

HBD

267.8

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C49H63N3O15
MW	934.05
Aromatic Rings	2
Heavy Atoms	67
NP-Likeness	1.47

Activity Summary

IC50 2 meas. best 5.77

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tubulin CHEMBL2095182	IC50	5.77	5.77	1700.0	1
KB CHEMBL398	IC50	5.35	5.35	4500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tubulin	IC50	=	1700.0	nM	5.77	Tubulin interaction assessed as inhibition of cold-induced microtubule disassemb...	17064914
KB	IC50	=	4500.0	nM	5.35	Cytotoxicity against human KB cells after 72 hrs	17064914

Literature References

PubMed	DOI	Target Context	# Activities
17064914	10.1016/j.bmc.2006.09.030	Tubulin	1
17064914	10.1016/j.bmc.2006.09.030	KB	1

Data from ChEMBL 36 via Core Engine