Compound Detail

CHEMBL2011647

PINOPHILIN B

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1cc(O)cc(O)c1C(=O)O[C@H]1[C@@H]2COC(/C=C/CO)=CC2=CC(=O)[C@@]1(C)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2011647
Name	PINOPHILIN B
Phase	Preclinical
Structure Type	MOL
InChI Key	KKSKNERURMTALE-XWEVTOJWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.4

MW (Da)

1.27

ALogP

HBA

HBD

133.5

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 12 meas. best 4.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	4.11	4.11	78000.0	1
MGC-803 CHEMBL3706566	IC50	4.08	4.08	84000.0	1
A549 CHEMBL392	IC50	4.05	4.05	89000.0	1
DNA polymerase kappa CHEMBL5365	IC50	4.05	4.05	88900.0	1
Unchecked CHEMBL612545	IC50	4.05	4.0367	89500.0	3
DNA polymerase nu CHEMBL2010628	IC50	4.04	4.04	92100.0	1
DNA polymerase iota CHEMBL5159	IC50	4.04	4.04	91000.0	1
DNA polymerase delta catalytic subunit CHEMBL2735	IC50	4.02	4.02	96400.0	1
MCF7 CHEMBL387	IC50	4.02	4.02	95000.0	1
MDA-MB-231 CHEMBL400	IC50	4.01	4.01	97000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	78000.0	nM	4.11	Cytotoxicity against human HeLa cells by MTT assay	32243144
MGC-803	IC50	=	84000.0	nM	4.08	Cytotoxicity against human MGC803 cells by MTT assay	32243144
Unchecked	IC50	=	89500.0	nM	4.05	Inhibition of calf DNA polymerase alpha assessed as inhibition of incorporation ...	22264170
DNA polymerase kappa	IC50	=	88900.0	nM	4.05	Inhibition of human C-terminal-His6-tagged DNA polymerase kappa expressed in Esc...	22264170
A549	IC50	=	89000.0	nM	4.05	Cytotoxicity against human A549 cells by MTT assay	32243144
DNA polymerase nu	IC50	=	92100.0	nM	4.04	Inhibition of C-terminal-His6-tagged human pol nu expressed in Escherichia coli ...	22264170
DNA polymerase iota	IC50	=	91000.0	nM	4.04	Inhibition of mouse recombinant C-terminal-His6-tagged DNA polymerase iota asses...	22264170
Unchecked	IC50	=	93700.0	nM	4.03	Inhibition of human His6-tagged DNA polymerase gamma expressed using baculovirus...	22264170
Unchecked	IC50	=	93900.0	nM	4.03	Inhibition of human DNA polymerase epsilon assessed as inhibition of incorporati...	22264170
DNA polymerase delta catalytic subunit	IC50	=	96400.0	nM	4.02	Inhibition of human DNA polymerase delta assessed as inhibition of incorporation...	22264170
MCF7	IC50	=	95000.0	nM	4.02	Cytotoxicity against human MCF7 cells by MTT assay	32243144
MDA-MB-231	IC50	=	97000.0	nM	4.01	Cytotoxicity against human MDA-MB-231 cells by MTT assay	32243144

PubMed	DOI	Target Context	# Activities
22264170	10.1021/np200523b	Unchecked	14
22264170	10.1021/np200523b	HCT-116	2
22264170	10.1021/np200523b	BALL-1	2
22264170	10.1021/np200523b	Human immunodeficiency virus type 1 reverse transcriptase	1
32243144	10.1021/acs.jnatprod.0c00132	A549	1
22264170	10.1021/np200523b	ADMET	1
22264170	10.1021/np200523b	NUGC-3	1
22264170	10.1021/np200523b	HeLa	1
22264170	10.1021/np200523b	A549	1
22264170	10.1021/np200523b	Deoxyribonuclease-1	1
22264170	10.1021/np200523b	Polynucleotide kinase	1
22264170	10.1021/np200523b	Inosine-5'-monophosphate dehydrogenase 2	1
22264170	10.1021/np200523b	DNA-directed DNA polymerase	1
22264170	10.1021/np200523b	DNA polymerase kappa	1
22264170	10.1021/np200523b	DNA polymerase iota	1
22264170	10.1021/np200523b	DNA polymerase nu	1
22264170	10.1021/np200523b	DNA nucleotidylexotransferase	1
22264170	10.1021/np200523b	DNA-directed DNA/RNA polymerase mu	1
22264170	10.1021/np200523b	DNA polymerase lambda	1
22264170	10.1021/np200523b	DNA polymerase beta	1

Data from ChEMBL 36 via Core Engine