Compound Detail

CHEMBL1644793

ANTCIN A

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C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3)C(C)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1644793
Name	ANTCIN A
Phase	Preclinical
Structure Type	MOL
InChI Key	WTSUWKBKPMVEBO-QMHPZZQYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.6

MW (Da)

6.40

ALogP

HBA

HBD

71.4

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 8 meas. best 5.39

EC50 2 meas. best 5.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nitric oxide synthase, inducible CHEMBL3464	IC50	5.39	5.39	4100.0	1
BV-2 CHEMBL614781	IC50	5.39	4.865	4100.0	2
KB CHEMBL398	EC50	5.31	5.31	4900.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	5.0	5.0	10000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.54	4.54	29200.0	1
Unchecked CHEMBL612545	IC50	4.54	4.44	29200.0	2
MDA-MB-231 CHEMBL400	IC50	4.53	4.53	29600.0	1
A549 CHEMBL392	IC50	4.41	4.41	39400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nitric oxide synthase, inducible	IC50	=	4100.0	nM	5.39	Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production	21115251
BV-2	IC50	=	4100.0	nM	5.39	Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induc...	21028898
KB	EC50	=	4900.0	nM	5.31	Cytotoxicity against human KB cells after 3 days by sulforhodamine B assay	21028898
NON-PROTEIN TARGET	EC50	=	10000.0	nM	5.0	Cytotoxicity against human KBVIN cells after 3 days by sulforhodamine B assay	21028898
Unchecked	IC50	=	29200.0	nM	4.54	Inhibition of NOX in fMLP-induced PMN cells assessed as NO production	21115251
NON-PROTEIN TARGET	IC50	=	29200.0	nM	4.54	Antiinflammatory activity in human PMNC cells assessed as inhibition of fMLP-ind...	21028898
MDA-MB-231	IC50	=	29600.0	nM	4.53	Cytotoxicity against human MDA-MB-231 cells after 48 hrs by SRB assay	24387703
A549	IC50	=	39400.0	nM	4.41	Cytotoxicity against human A549 cells after 48 hrs by SRB assay	24387703
Unchecked	IC50	=	45900.0	nM	4.34	Inhibition of mouse NOX activity in NADPH-induced mouse BV2 microglial cells ass...	21115251
BV-2	IC50	=	45900.0	nM	4.34	Antiinflammatory activity in mouse BV2 cells assessed as inhibition of NOX-depen...	21028898

PubMed	DOI	Target Context	# Activities
26338360	10.1016/j.bmcl.2015.08.038	Dendritic cell	4
21115251	10.1016/j.bmc.2010.10.032	Unchecked	2
21028898	10.1021/np1002143	NON-PROTEIN TARGET	2
21028898	10.1021/np1002143	BV-2	2
21115251	10.1016/j.bmc.2010.10.032	Nitric oxide synthase, inducible	1
21115251	10.1016/j.bmc.2010.10.032	Daoy	1
21115251	10.1016/j.bmc.2010.10.032	MCF7	1
21115251	10.1016/j.bmc.2010.10.032	HEp-2	1
21115251	10.1016/j.bmc.2010.10.032	HeLa	1
21028898	10.1021/np1002143	KB	1
24387703	10.1021/np400741s	A549	1
24387703	10.1021/np400741s	MDA-MB-231	1
24387703	10.1021/np400741s	Hs68	1

Data from ChEMBL 36 via Core Engine