Compound Detail

CHEMBL1214248

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O=C(NCCCNCCCCNCCCNC(=O)C(F)(F)F)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1214248
Phase	Preclinical
Structure Type	MOL
InChI Key	RYJYHDWBXOJJKP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.4

MW (Da)

1.08

ALogP

HBA

HBD

82.3

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 13 meas. best 6.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 4 CHEMBL3729	Ki	6.94	6.94	116.0	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	5.98	5.98	1050.0	1
Carbonic anhydrase 7 CHEMBL2326	Ki	5.96	5.96	1090.0	1
Carbonic anhydrase 6 CHEMBL3025	Ki	5.96	5.96	1100.0	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	5.9	5.9	1260.0	1
Carbonic anhydrase 14 CHEMBL3510	Ki	5.17	5.17	6700.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	4.99	4.99	10200.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	4.95	4.95	11300.0	1
Carbonic anhydrase 3 CHEMBL2885	Ki	4.94	4.94	11500.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	4.94	4.94	11400.0	1
Carbonic anhydrase 13 CHEMBL2186	Ki	4.9	4.9	12600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 4	Ki	=	116.0	nM	6.94	Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration method	20590092
Carbonic anhydrase 5B, mitochondrial	Ki	=	1050.0	nM	5.98	Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration method	20590092
Carbonic anhydrase 6	Ki	=	1100.0	nM	5.96	Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration method	20590092
Carbonic anhydrase 7	Ki	=	1090.0	nM	5.96	Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration method	20590092
Carbonic anhydrase 5A, mitochondrial	Ki	=	1260.0	nM	5.9	Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration method	20590092
Carbonic anhydrase 14	Ki	=	6700.0	nM	5.17	Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration method	20590092
Carbonic anhydrase 12	Ki	=	10200.0	nM	4.99	Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration method	20590092
Carbonic anhydrase 2	Ki	=	11300.0	nM	4.95	Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration method	20590092
Carbonic anhydrase 3	Ki	=	11500.0	nM	4.94	Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration method	20590092
Carbonic anhydrase 9	Ki	=	11400.0	nM	4.94	Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration method	20590092
Carbonic anhydrase 13	Ki	=	12600.0	nM	4.9	Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration method	20590092

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