Compound Detail

CHEMBL486986

POMOLIC ACID

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C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL486986
Name	POMOLIC ACID
Phase	Preclinical
Structure Type	MOL
InChI Key	ZZTYPLSBNNGEIS-OPAXANQDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

472.7

MW (Da)

6.20

ALogP

HBA

HBD

77.8

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 11 meas. best 7.7

EC50 2 meas. best 7.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NRK-52E CHEMBL4483282	EC50	7.85	7.85	14.2	1
Unchecked CHEMBL612545	IC50	7.7	6.365	20.0	2
H9 CHEMBL614806	EC50	5.52	5.52	3000.0	1
SK-OV-3 CHEMBL614925	IC50	5.43	4.86	3690.0	3
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.41	5.41	3900.0	1
Sentrin-specific protease 1 CHEMBL1909484	IC50	5.29	5.29	5100.0	1
HCT-15 CHEMBL612263	IC50	4.86	4.86	13720.0	1
A549 CHEMBL392	IC50	4.76	4.76	17220.0	1
SK-MEL-2 CHEMBL614917	IC50	4.72	4.72	19160.0	1
Human immunodeficiency virus 1 CHEMBL378	IC50	4.31	4.31	48900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NRK-52E	EC50	=	14.2	nM	7.85	Cytoprotective activity against LPS-induced NRK-52E cells assessed as reduction ...	32141747
Unchecked	IC50	=	20.0	nM	7.7	Anti-platelet aggregation activity in human platelets assessed as inhibition of ...	34731765
H9	EC50	=	3000.0	nM	5.52	Cytotoxicity against mock-infected human H9 cells	11141100
SK-OV-3	IC50	=	3690.0	nM	5.43	Reversal of platinum resistance in cisplatin-resistant human SK-OV-3 cells asses...	35500202
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	3900.0	nM	5.41	Inhibition of human recombinant PTP1B after 30 mins	18798681
Sentrin-specific protease 1	IC50	=	5100.0	nM	5.29	Inhibition of recombinant human SENP1 assessed as reduction in deSUMOylation usi...	35500202
Unchecked	IC50	=	9300.0	nM	5.03	Inhibition of recombinant HIV-1 group M subtype B RT-RNase H activity expressed ...	28254698
SK-OV-3	IC50	=	13950.0	nM	4.86	Cytotoxicity against human SKOV3 cells by SRB assay	20176479
HCT-15	IC50	=	13720.0	nM	4.86	Cytotoxicity against human HCT15 cells by SRB assay	20176479
A549	IC50	=	17220.0	nM	4.76	Cytotoxicity against human A549 cells by SRB assay	20176479
SK-MEL-2	IC50	=	19160.0	nM	4.72	Cytotoxicity against human SK-MEL-2 cells by SRB assay	20176479
Human immunodeficiency virus 1	IC50	=	48900.0	nM	4.31	Antiviral activity against HIV1 3B isolate replication in human H9 cells assesse...	11141100
SK-OV-3	IC50	=	51550.0	nM	4.29	Cytotoxicity against human SK-OV-3 cells assessed as reduction in cell viability...	35500202

PubMed	DOI	Target Context	# Activities
35500202	10.1021/acs.jnatprod.1c01166	SK-OV-3	5
35500202	10.1021/acs.jnatprod.1c01166	Sentrin-specific protease 1	4
31429278	10.1021/acs.jnatprod.9b00463	Haemophilus influenzae	3
28094185	10.1016/j.bmcl.2017.01.007	Erythrocyte	2
28254698	10.1016/j.ejmech.2017.02.054	Unchecked	2
19555121	10.1021/np900068t	SK-MEL	1
20176479	10.1016/j.bmcl.2010.01.156	SK-MEL-2	1
20176479	10.1016/j.bmcl.2010.01.156	SK-OV-3	1
19555121	10.1021/np900068t	Transcription factor Sp1	1
19555121	10.1021/np900068t	SW1353	1
19555121	10.1021/np900068t	SK-OV-3	1
19555121	10.1021/np900068t	BT-549	1
19555121	10.1021/np900068t	KB	1
19555121	10.1021/np900068t	ADMET	1
19555121	10.1021/np900068t	Vero	1
29353722	10.1016/j.ejmech.2018.01.011	Hepatocyte	1
11141100	10.1021/np990633v	H9	1
18798681	10.1021/np800298w	Tyrosine-protein phosphatase non-receptor type 1	1
9748372	10.1021/np9800710	ADMET	1
9748372	10.1021/np9800710	H9	1

Data from ChEMBL 36 via Core Engine