Compound Detail

CHEMBL2332012

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CC[C@H](C)[C@@H]([C@@H](CC(=O)NC[C@H]1O[C@H](C(=O)NCCc2ccccc2)[C@@H](OC)[C@@H]1OC)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2332012
Phase	Preclinical
Structure Type	MOL
InChI Key	ALIDPOMKQXEZCO-VSHKUSQBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

705.9

MW (Da)

1.92

ALogP

HBA

HBD

156.6

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.17

Kd 1 meas. best 4.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	8.17	8.17	6.8	1
MDA-MB-231 CHEMBL400	IC50	7.89	7.89	13.0	1
MCF7 CHEMBL387	IC50	7.82	7.82	15.0	1
Unchecked CHEMBL612545	IC50	5.22	5.22	6000.0	1
Tubulin CHEMBL2095182	Kd	4.53	4.53	29400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	6.8	nM	8.17	Cytotoxicity against human HeLa cells after 24 to 48 hrs by trypan blue assay	23445405
MDA-MB-231	IC50	=	13.0	nM	7.89	Cytotoxicity against human MDA-MB-231 cells after 24 to 48 hrs by trypan blue as...	23445405
MCF7	IC50	=	15.0	nM	7.82	Cytotoxicity against human MCF7 cells after 24 to 48 hrs by trypan blue assay	23445405
Unchecked	IC50	=	6000.0	nM	5.22	Inhibition of goat brain tubulin polymerization incubated for 20 mins prior to G...	23445405
Tubulin	Kd	=	29400.0	nM	4.53	Binding affinity to tubulin (unknown origin) after 15 mins by fluorescence spect...	23445405

PubMed	DOI	Target Context	# Activities
23445405	10.1021/jm3009629	Unchecked	42
23445405	10.1021/jm3009629	HeLa	24
23445405	10.1021/jm3009629	Tubulin	3
23445405	10.1021/jm3009629	MCF7	1
23445405	10.1021/jm3009629	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine