Compound Detail

CHEMBL2019140

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2019140
Phase	Preclinical
Structure Type	MOL
InChI Key	YLWCNINLBDPMSO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

306.1

MW (Da)

4.35

ALogP

HBA

HBD

56.2

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H9Cl2NO2
MW	306.15
Aromatic Rings	3
Heavy Atoms	20
NP-Likeness	-0.33

Activity Summary

Ki 13 meas. best 6.04

IC50 2 meas. best 5.44

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 2 CHEMBL205	Ki	6.04	6.04	910.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	5.9	5.9	1250.0	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	5.64	5.64	2270.0	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	5.61	5.61	2480.0	1
Carbonic anhydrase 14 CHEMBL3510	Ki	5.48	5.48	3280.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	5.47	5.47	3400.0	1
Carbonic anhydrase 2 CHEMBL205	IC50	5.44	5.44	3620.0	1
Carbonic anhydrase 15 CHEMBL5973	Ki	5.43	5.43	3750.0	1
Carbonic anhydrase 4 CHEMBL3729	Ki	5.41	5.41	3910.0	1
Carbonic anhydrase 1 CHEMBL261	IC50	5.34	5.34	4610.0	1
Carbonic anhydrase 3 CHEMBL2885	Ki	5.23	5.23	5900.0	1
Carbonic anhydrase 7 CHEMBL2326	Ki	5.1	5.1	7950.0	1
Carbonic anhydrase 6 CHEMBL3025	Ki	5.07	5.07	8580.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	5.03	5.03	9310.0	1
Carbonic anhydrase 13 CHEMBL3912	Ki	5.01	5.01	9670.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 2	Ki	=	910.0	nM	6.04	Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by s...	22487176
Carbonic anhydrase 1	Ki	=	1250.0	nM	5.9	Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by s...	22487176
Carbonic anhydrase 5A, mitochondrial	Ki	=	2270.0	nM	5.64	Inhibition of human carbonic anhydrase 5a preincubated for 15 mins by stopped fl...	22487176
Carbonic anhydrase 5B, mitochondrial	Ki	=	2480.0	nM	5.61	Inhibition of human carbonic anhydrase 5b preincubated for 15 mins by stopped fl...	22487176
Carbonic anhydrase 14	Ki	=	3280.0	nM	5.48	Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by stopped fl...	22487176
Carbonic anhydrase 9	Ki	=	3400.0	nM	5.47	Inhibition of transmembrane tumor-associated human carbonic anhydrase 9 preincub...	22487176
Carbonic anhydrase 2	IC50	=	3620.0	nM	5.44	Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by s...	22487176
Carbonic anhydrase 15	Ki	=	3750.0	nM	5.43	Inhibition of mouse carbonic anhydrase 15 preincubated for 15 mins by stopped fl...	22487176
Carbonic anhydrase 4	Ki	=	3910.0	nM	5.41	Inhibition of human carbonic anhydrase 4 preincubated for 15 mins by stopped flo...	22487176
Carbonic anhydrase 1	IC50	=	4610.0	nM	5.34	Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by s...	22487176
Carbonic anhydrase 3	Ki	=	5900.0	nM	5.23	Inhibition of human carbonic anhydrase 3 preincubated for 15 mins by stopped flo...	22487176
Carbonic anhydrase 7	Ki	=	7950.0	nM	5.1	Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by stopped flo...	22487176
Carbonic anhydrase 6	Ki	=	8580.0	nM	5.07	Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by stopped flo...	22487176
Carbonic anhydrase 12	Ki	=	9310.0	nM	5.03	Inhibition of transmembrane tumor-associated human carbonic anhydrase 12 preincu...	22487176
Carbonic anhydrase 13	Ki	=	9670.0	nM	5.01	Inhibition of human carbonic anhydrase 13 preincubated for 15 mins by stopped fl...	22487176

Literature References

PubMed	DOI	Target Context	# Activities
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 1	2
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 2	2
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 9	1
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 12	1
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 3	1
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 4	1
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 5B, mitochondrial	1
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 6	1
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 7	1
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 13	1
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 14	1
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 15	1
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 5A, mitochondrial	1

Data from ChEMBL 36 via Core Engine