Compound Detail

CHEMBL1214194

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CN(C)CCN(C)CCN(C)CCN(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1214194
Phase	Preclinical
Structure Type	MOL
InChI Key	DWFKOMDBEKIATP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

230.4

MW (Da)

-0.03

ALogP

HBA

HBD

13.0

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C12H30N4
MW	230.40
Aromatic Rings	0
Heavy Atoms	16
NP-Likeness	-0.56

Activity Summary

Ki 12 meas. best 7.33

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	7.33	7.33	47.0	1
Carbonic anhydrase 4 CHEMBL3729	Ki	7.28	7.28	53.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	6.51	6.51	310.0	1
Carbonic anhydrase 3 CHEMBL2885	Ki	6.28	6.28	520.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	6.28	6.28	520.0	1
Carbonic anhydrase 13 CHEMBL2186	Ki	6.24	6.24	580.0	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	6.15	6.15	710.0	1
Carbonic anhydrase 7 CHEMBL2326	Ki	6.14	6.14	730.0	1
Carbonic anhydrase 14 CHEMBL3510	Ki	6.13	6.13	740.0	1
Carbonic anhydrase 15 CHEMBL5973	Ki	6.12	6.12	760.0	1
Carbonic anhydrase 6 CHEMBL3025	Ki	6.11	6.11	780.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	4.95	4.95	11200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 5A, mitochondrial	Ki	=	47.0	nM	7.33	Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration method	20590092
Carbonic anhydrase 4	Ki	=	53.0	nM	7.28	Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration method	20590092
Carbonic anhydrase 9	Ki	=	310.0	nM	6.51	Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration method	20590092
Carbonic anhydrase 3	Ki	=	520.0	nM	6.28	Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration method	20590092
Carbonic anhydrase 12	Ki	=	520.0	nM	6.28	Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration method	20590092
Carbonic anhydrase 13	Ki	=	580.0	nM	6.24	Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration method	20590092
Carbonic anhydrase 5B, mitochondrial	Ki	=	710.0	nM	6.15	Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration method	20590092
Carbonic anhydrase 7	Ki	=	730.0	nM	6.14	Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration method	20590092
Carbonic anhydrase 14	Ki	=	740.0	nM	6.13	Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration method	20590092
Carbonic anhydrase 15	Ki	=	760.0	nM	6.12	Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration method	20590092
Carbonic anhydrase 6	Ki	=	780.0	nM	6.11	Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration method	20590092
Carbonic anhydrase 2	Ki	=	11200.0	nM	4.95	Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration method	20590092

Literature References

PubMed	DOI	Target Context	# Activities
20590092	10.1021/jm1003667	Carbonic anhydrase 1	1
20590092	10.1021/jm1003667	Carbonic anhydrase 2	1
20590092	10.1021/jm1003667	Carbonic anhydrase 3	1
20590092	10.1021/jm1003667	Carbonic anhydrase 4	1
20590092	10.1021/jm1003667	Carbonic anhydrase 5A, mitochondrial	1
20590092	10.1021/jm1003667	Carbonic anhydrase 5B, mitochondrial	1
20590092	10.1021/jm1003667	Carbonic anhydrase 6	1
20590092	10.1021/jm1003667	Carbonic anhydrase 7	1
20590092	10.1021/jm1003667	Carbonic anhydrase 9	1
20590092	10.1021/jm1003667	Carbonic anhydrase 12	1
20590092	10.1021/jm1003667	Carbonic anhydrase 13	1
20590092	10.1021/jm1003667	Carbonic anhydrase 14	1
20590092	10.1021/jm1003667	Carbonic anhydrase 15	1

Data from ChEMBL 36 via Core Engine