Compound Detail

CHEMBL364897

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C/C(=C\c1cccc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL364897
Phase	Preclinical
Structure Type	MOL
InChI Key	VUJDGGBIUGUISV-APKHOTFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

501.7

MW (Da)

4.42

ALogP

HBA

HBD

109.2

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
1A9 CHEMBL614075	IC50	8.05	8.05	9.0	2
1A9/ptx-22 CHEMBL613858	IC50	7.75	7.75	18.0	2
1A9/ptx-10 CHEMBL614509	IC50	7.14	7.14	72.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
1A9	IC50	=	9.0	nM	8.05	Inhibitory concentration against ovarian carcinoma 1A9 cell growth	16134928
1A9	IC50	=	9.0	nM	8.05	Inhibitory concentration against ovarian carcinoma 1A9 cell growth	16134928
1A9/ptx-22	IC50	=	18.0	nM	7.75	Inhibitory concentration against beta-tubulin mutant 1A9PTX22 cell line	16134928
1A9/ptx-22	IC50	=	18.0	nM	7.75	Inhibitory concentration against beta-tubulin mutant 1A9PTX22 cell line	16134928
1A9/ptx-10	IC50	=	72.0	nM	7.14	Inhibitory concentration against beta-tubulin mutant 1A9PTX10 cell growth	16134928
1A9/ptx-10	IC50	=	72.0	nM	7.14	Inhibitory concentration against beta-tubulin mutant 1A9PTX10 cell growth	16134928

PubMed	DOI	Target Context	# Activities
16134928	10.1021/jm050524f	1A9	2
16134928	10.1021/jm050524f	1A9/ptx-10	2
16134928	10.1021/jm050524f	1A9/ptx-22	2
16134928	10.1021/jm050524f	Tubulin beta-4B chain	1

Data from ChEMBL 36 via Core Engine