Compound Detail

CHEMBL578167

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O=c1ccc2cc(C[N+]34CN5CN(CN(C5)C3)C4)ccc2o1.[Cl-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL578167
Phase	Preclinical
Structure Type	MOL
InChI Key	MFOBRAVAJQWRKN-UHFFFAOYSA-M
Parent Compound	CHEMBL1197600
Active Moiety	CHEMBL1197600

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

299.4

MW (Da)

0.80

ALogP

HBA

HBD

39.9

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H19ClN4O2
MW	334.81
Aromatic Rings	2
Heavy Atoms	22
NP-Likeness	0.01

Activity Summary

Ki 13 meas. best 7.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 14 CHEMBL3510	Ki	7.4	7.4	40.0	1
Carbonic anhydrase 13 CHEMBL2186	Ki	7.03	7.03	93.0	1
Carbonic anhydrase 6 CHEMBL3025	Ki	7.0	7.0	100.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	5.52	5.52	3000.0	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	5.3	5.3	5000.0	1
Carbonic anhydrase 15 CHEMBL5973	Ki	5.09	5.09	8200.0	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	5.07	5.07	8500.0	1
Carbonic anhydrase 7 CHEMBL2326	Ki	5.05	5.05	8900.0	1
Carbonic anhydrase 4 CHEMBL3729	Ki	4.93	4.93	11800.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	4.38	4.38	42000.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	4.35	4.35	44700.0	1
Carbonic anhydrase 3 CHEMBL2885	Ki	4.16	4.16	69400.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	4.14	4.14	72300.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 14	Ki	=	40.0	nM	7.4	Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 13	Ki	=	93.0	nM	7.03	Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 6	Ki	=	100.0	nM	7.0	Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 9	Ki	=	3000.0	nM	5.52	Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 5B, mitochondrial	Ki	=	5000.0	nM	5.3	Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 15	Ki	=	8200.0	nM	5.09	Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 5A, mitochondrial	Ki	=	8500.0	nM	5.07	Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 7	Ki	=	8900.0	nM	5.05	Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 4	Ki	=	11800.0	nM	4.93	Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 12	Ki	=	42000.0	nM	4.38	Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 1	Ki	=	44700.0	nM	4.35	Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 3	Ki	=	69400.0	nM	4.16	Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration assay	19911821
Carbonic anhydrase 2	Ki	=	72300.0	nM	4.14	Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay	19911821

Literature References

PubMed	DOI	Target Context	# Activities
19911821	10.1021/jm901287j	Carbonic anhydrase 9	1
19911821	10.1021/jm901287j	Carbonic anhydrase 12	1
19911821	10.1021/jm901287j	Carbonic anhydrase 13	1
19911821	10.1021/jm901287j	Carbonic anhydrase 14	1
19911821	10.1021/jm901287j	Carbonic anhydrase 15	1
19911821	10.1021/jm901287j	Carbonic anhydrase 7	1
19911821	10.1021/jm901287j	Carbonic anhydrase 6	1
19911821	10.1021/jm901287j	Carbonic anhydrase 5B, mitochondrial	1
19911821	10.1021/jm901287j	Carbonic anhydrase 5A, mitochondrial	1
19911821	10.1021/jm901287j	Carbonic anhydrase 4	1
19911821	10.1021/jm901287j	Carbonic anhydrase 3	1
19911821	10.1021/jm901287j	Carbonic anhydrase 2	1
19911821	10.1021/jm901287j	Carbonic anhydrase 1	1

Data from ChEMBL 36 via Core Engine