Compound Detail

CHEMBL501233

SYMPLOSTATIN 1

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CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL501233
Name	SYMPLOSTATIN 1
Phase	Preclinical
Structure Type	MOL
InChI Key	OJSUENRPBJADBN-KJTFKGMVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

799.1

MW (Da)

5.58

ALogP

HBA

HBD

133.4

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 9.82

EC50 1 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB CHEMBL398	IC50	9.82	9.82	0.1	1
LoVo CHEMBL614721	IC50	9.47	9.47	0.3	1
A10 CHEMBL614513	EC50	9.22	9.22	0.6	1
HT-29 CHEMBL384	IC50	8.82	8.82	1.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	0.15	nM	9.82	Cytotoxicity against human KB cells	11473421
LoVo	IC50	=	0.34	nM	9.47	Cytotoxicity against human LoVo cells	11473421
A10	EC50	=	0.6	nM	9.22	Antitumor activity against rat A10 cells assessed as loss of cellular microtubul...	11473421
HT-29	IC50	=	1.5	nM	8.82	Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay	20806908

PubMed	DOI	Target Context	# Activities
11473421	10.1021/np010049y	Mus musculus	5
11473421	10.1021/np010049y	NON-PROTEIN TARGET	3
11473421	10.1021/np010049y	A10	2
11473421	10.1021/np010049y	KB	1
11473421	10.1021/np010049y	LoVo	1
11473421	10.1021/np010049y	MC-38	1
9748368	10.1021/np980321c	KB	1
9748368	10.1021/np980321c	A10	1
20806908	10.1021/np100467d	HT-29	1

Data from ChEMBL 36 via Core Engine