Compound Detail

CHEMBL2011646

PINOPHILIN A

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C/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)[C@@H](O)[C@@H]2CO1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2011646
Name	PINOPHILIN A
Phase	Preclinical
Structure Type	MOL
InChI Key	JCQWLKQBYHSHOG-DAYKGMGPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

386.4

MW (Da)

2.30

ALogP

HBA

HBD

113.3

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 7 meas. best 4.31

Ki 4 meas. best 5.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	5.02	4.94	9600.0	2
DNA polymerase kappa CHEMBL5365	Ki	5.01	4.875	9850.0	2
DNA polymerase kappa CHEMBL5365	IC50	4.31	4.31	48600.0	1
Unchecked CHEMBL612545	IC50	4.31	4.28	49100.0	3
DNA polymerase iota CHEMBL5159	IC50	4.3	4.3	50200.0	1
DNA polymerase nu CHEMBL2010628	IC50	4.29	4.29	50900.0	1
DNA polymerase delta catalytic subunit CHEMBL2735	IC50	4.26	4.26	54500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	9600.0	nM	5.02	Competitive inhibition of calf DNA polymerase alpha using dTTP as substrate by D...	22264170
DNA polymerase kappa	Ki	=	9850.0	nM	5.01	Competitive inhibition of human C-terminal-His6-tagged DNA polymerase kappa expr...	22264170
Unchecked	Ki	=	13800.0	nM	4.86	Non-competitive inhibition of calf DNA polymerase alpha using ploy(dA)/oligo(dT)...	22264170
DNA polymerase kappa	Ki	=	18100.0	nM	4.74	Non-competitive inhibition of human C-terminal-His6-tagged DNA polymerase kappa ...	22264170
Unchecked	IC50	=	49100.0	nM	4.31	Inhibition of calf DNA polymerase alpha assessed as inhibition of incorporation ...	22264170
DNA polymerase kappa	IC50	=	48600.0	nM	4.31	Inhibition of human C-terminal-His6-tagged DNA polymerase kappa expressed in Esc...	22264170
DNA polymerase iota	IC50	=	50200.0	nM	4.3	Inhibition of mouse recombinant C-terminal-His6-tagged DNA polymerase iota asses...	22264170
DNA polymerase nu	IC50	=	50900.0	nM	4.29	Inhibition of C-terminal-His6-tagged human pol nu expressed in Escherichia coli ...	22264170
Unchecked	IC50	=	52000.0	nM	4.28	Inhibition of human DNA polymerase epsilon assessed as inhibition of incorporati...	22264170
DNA polymerase delta catalytic subunit	IC50	=	54500.0	nM	4.26	Inhibition of human DNA polymerase delta assessed as inhibition of incorporation...	22264170
Unchecked	IC50	=	55600.0	nM	4.25	Inhibition of human His6-tagged DNA polymerase gamma expressed using baculovirus...	22264170

PubMed	DOI	Target Context	# Activities
22264170	10.1021/np200523b	Unchecked	18
22264170	10.1021/np200523b	DNA polymerase kappa	7
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
22264170	10.1021/np200523b	HUVEC	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 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