Compound Detail

CHEMBL194251

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C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2C[C@@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL194251
Phase	Preclinical
Structure Type	MOL
InChI Key	TXATZGFMRLDAFJ-QNXAMBSESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

489.7

MW (Da)

6.38

ALogP

HBA

HBD

76.5

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
1A9/ptx-22 CHEMBL613858	IC50	8.3	8.3	5.0	2
1A9 CHEMBL614075	IC50	7.82	7.82	15.0	2
1A9/ptx-10 CHEMBL614509	IC50	7.28	7.28	52.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
1A9/ptx-22	IC50	=	5.0	nM	8.3	Inhibitory concentration against beta-tubulin mutant 1A9PTX22 cell line	16134928
1A9/ptx-22	IC50	=	5.0	nM	8.3	Inhibitory concentration against beta-tubulin mutant 1A9PTX22 cell line	16134928
1A9	IC50	=	15.0	nM	7.82	Inhibitory concentration against ovarian carcinoma 1A9 cell growth	16134928
1A9	IC50	=	15.0	nM	7.82	Inhibitory concentration against ovarian carcinoma 1A9 cell growth	16134928
1A9/ptx-10	IC50	=	52.0	nM	7.28	Inhibitory concentration against beta-tubulin mutant 1A9PTX10 cell growth	16134928
1A9/ptx-10	IC50	=	52.0	nM	7.28	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

Data from ChEMBL 36 via Core Engine