Compound Detail

CHEMBL603189

POLYANDROCARPAMINE A

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COc1cc(/C=C2\N=C(N)NC2=O)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL603189
Name	POLYANDROCARPAMINE A
Phase	Preclinical
Structure Type	MOL
InChI Key	CWWKTGHWIFDKSB-DAXSKMNVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

233.2

MW (Da)

0.19

ALogP

HBA

HBD

96.9

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 6 meas. best 6.05

IC50 3 meas. best 6.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	6.33	6.33	470.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	6.33	6.33	470.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	6.19	6.19	640.0	1
Carbonic anhydrase 2 CHEMBL1697676	Ki	6.05	6.05	890.0	1
Carbonic anhydrase CHEMBL5337	Ki	6.04	6.04	920.0	1
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) CHEMBL5767	Ki	6.04	6.04	910.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	5.02	5.02	9600.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	4.98	4.98	10500.0	1
Beta-carbonic anhydrase 1 CHEMBL5631	Ki	4.93	4.93	11800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK1	IC50	=	470.0	nM	6.33	Inhibition of human CLK1	34519506
Dual specificity protein kinase CLK4	IC50	=	470.0	nM	6.33	Inhibition of human CLK4	34519506
Dual specificity protein kinase CLK2	IC50	=	640.0	nM	6.19	Inhibition of human CLK2	34519506
Carbonic anhydrase 2	Ki	=	890.0	nM	6.05	Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase a...	21332115
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	Ki	=	910.0	nM	6.04	Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydr...	21332115
Carbonic anhydrase	Ki	=	920.0	nM	6.04	Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after ...	21332115
Carbonic anhydrase 2	Ki	=	9600.0	nM	5.02	Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stop...	21332115
Carbonic anhydrase 1	Ki	=	10500.0	nM	4.98	Inhibition of human recombinant alpha-carbonic anhydrase 1 after 15 mins by stop...	21332115
Beta-carbonic anhydrase 1	Ki	=	11800.0	nM	4.93	Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydr...	21332115

PubMed	DOI	Target Context	# Activities
21332115	10.1021/jm1013242	Unchecked	8
19962903	10.1016/j.bmc.2009.11.021	Unchecked	4
21332115	10.1021/jm1013242	Carbonic anhydrase 2	2
19962903	10.1016/j.bmc.2009.11.021	Carbonic anhydrase 5B, mitochondrial	1
19962903	10.1016/j.bmc.2009.11.021	Carbonic anhydrase 5A, mitochondrial	1
19962903	10.1016/j.bmc.2009.11.021	Carbonic anhydrase 2	1
19962903	10.1016/j.bmc.2009.11.021	Carbonic anhydrase 1	1
19879673	10.1016/j.ejmech.2009.10.009	SF-268	1
21332115	10.1021/jm1013242	PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	1
21332115	10.1021/jm1013242	Beta-carbonic anhydrase 1	1
21332115	10.1021/jm1013242	Carbonic anhydrase	1
21332115	10.1021/jm1013242	Carbonic anhydrase 1	1
34519506	10.1021/acs.jmedchem.1c00985	Dual specificity protein kinase CLK3	1
34519506	10.1021/acs.jmedchem.1c00985	Dual specificity protein kinase CLK1	1
34519506	10.1021/acs.jmedchem.1c00985	Dual specificity protein kinase CLK2	1
34519506	10.1021/acs.jmedchem.1c00985	Dual specificity protein kinase CLK4	1

Data from ChEMBL 36 via Core Engine