Compound Detail

CHEMBL375887

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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)O)C(C)C)c4ccccc4)C[C@@](O)([C@@H](OCc4ccccc4)C21)C3(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL375887
Phase	Preclinical
Structure Type	MOL
InChI Key	CHIGOKTVZMTXDQ-HCULDAMVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

836.9

MW (Da)

2.50

ALogP

HBA

HBD

247.5

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C44H56N2O14
MW	836.93
Aromatic Rings	2
Heavy Atoms	60
NP-Likeness	1.72

Activity Summary

IC50 2 meas. best 6.17

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB CHEMBL398	IC50	6.17	6.17	670.0	1
Tubulin CHEMBL2095182	IC50	6.1	6.1	800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	670.0	nM	6.17	Cytotoxicity against human KB cells after 72 hrs	17064914
Tubulin	IC50	=	800.0	nM	6.1	Tubulin interaction assessed as inhibition of cold-induced microtubule disassemb...	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