Compound Detail

CHEMBL120886

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NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL120886
Phase	Preclinical
Structure Type	MOL
InChI Key	ZSHHRBYVHTVRFK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

270.1

MW (Da)

1.34

ALogP

HBA

HBD

97.5

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C7H5Cl2NO4S
MW	270.09
Aromatic Rings	1
Heavy Atoms	15
NP-Likeness	-1.60

Activity Summary

Kd 48 meas. best 9.89

IC50 8 meas. best 6.42

Ki 4 meas. best 9.48

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 7 CHEMBL2326	Kd	9.89	8.415	0.1	4
Carbonic anhydrase 2 CHEMBL205	Ki	9.48	9.48	0.3	1
Carbonic anhydrase 2 CHEMBL205	Kd	9.33	7.905	0.5	4
Carbonic anhydrase 1 CHEMBL261	Ki	9.28	9.28	0.5	1
Carbonic anhydrase 14 CHEMBL3510	Kd	9.27	7.815	0.5	4
Carbonic anhydrase 9 CHEMBL3594	Kd	9.22	7.69	0.6	4
Carbonic anhydrase 12 CHEMBL3242	Kd	9.12	7.6575	0.8	4
Carbonic anhydrase 13 CHEMBL3912	Kd	9.02	7.75	0.9	4
Carbonic anhydrase 6 CHEMBL3025	Kd	8.96	7.18	1.1	4
Carbonic anhydrase 4 CHEMBL3729	Kd	8.89	7.355	1.3	4
Carbonic anhydrase 9 CHEMBL3594	Ki	8.59	8.59	2.6	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Kd	8.41	7.005	3.9	4
Carbonic anhydrase 12 CHEMBL3242	Ki	8.12	8.12	7.5	1
Carbonic anhydrase 3 CHEMBL2885	Kd	8.08	6.52	8.4	4
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Kd	7.38	6.04	42.0	4
Carbonic anhydrase 1 CHEMBL261	Kd	6.82	5.56	150.0	4
Carbonic anhydrase 2 CHEMBL205	IC50	6.42	5.2767	380.0	3
Carbonic anhydrase 1 CHEMBL261	IC50	6.37	5.66	430.0	3
CDGSH iron-sulfur domain-containing protein 1 CHEMBL1795168	IC50	4.34	4.34	45200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 7	Kd	=	0.13	nM	9.89	Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric...	31740053
Carbonic anhydrase 7	Kd	=	0.14	nM	9.85	Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7...	30006175
Carbonic anhydrase 2	Ki	=	0.33	nM	9.48	Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye base...	38894925
Carbonic anhydrase 2	Kd	=	0.47	nM	9.33	Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed...	30006175
Carbonic anhydrase 2	Kd	=	0.47	nM	9.33	Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric...	31740053
Carbonic anhydrase 1	Ki	=	0.52	nM	9.28	Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye base...	38894925
Carbonic anhydrase 14	Kd	=	0.54	nM	9.27	Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ...	30006175
Carbonic anhydrase 14	Kd	=	0.54	nM	9.27	Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri...	31740053
Carbonic anhydrase 9	Kd	=	0.6	nM	9.22	Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) ...	30006175
Carbonic anhydrase 9	Kd	=	0.64	nM	9.19	Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia...	31740053
Carbonic anhydrase 12	Kd	=	0.76	nM	9.12	Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)...	30006175
Carbonic anhydrase 12	Kd	=	0.78	nM	9.11	Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri...	31740053
Carbonic anhydrase 13	Kd	=	0.95	nM	9.02	Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri...	31740053
Carbonic anhydrase 13	Kd	=	0.96	nM	9.02	Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ...	30006175
Carbonic anhydrase 6	Kd	=	1.1	nM	8.96	Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric...	31740053
Carbonic anhydrase 6	Kd	=	1.1	nM	8.96	Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ...	30006175
Carbonic anhydrase 4	Kd	=	1.3	nM	8.89	Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) ...	30006175
Carbonic anhydrase 4	Kd	=	1.3	nM	8.89	Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric...	31740053
Carbonic anhydrase 9	Ki	=	2.6	nM	8.59	Inhibition of recombinant human CA9 incubated for 15 mins by phenol red dye base...	38894925
Carbonic anhydrase 5B, mitochondrial	Kd	=	3.9	nM	8.41	Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ...	30006175

Literature References

PubMed	DOI	Target Context	# Activities
20006931	10.1016/j.bmc.2009.11.031	Carbonic anhydrase 1	3
20006931	10.1016/j.bmc.2009.11.031	Carbonic anhydrase 2	3
31740053	10.1016/j.ejmech.2019.111825	Carbonic anhydrase 5B, mitochondrial	2
31740053	10.1016/j.ejmech.2019.111825	Carbonic anhydrase 5A, mitochondrial	2
31740053	10.1016/j.ejmech.2019.111825	Carbonic anhydrase 4	2
31740053	10.1016/j.ejmech.2019.111825	Carbonic anhydrase 3	2
31740053	10.1016/j.ejmech.2019.111825	Carbonic anhydrase 2	2
31740053	10.1016/j.ejmech.2019.111825	Carbonic anhydrase 1	2
30006175	10.1016/j.ejmech.2018.06.059	Carbonic anhydrase 14	2
30006175	10.1016/j.ejmech.2018.06.059	Carbonic anhydrase 13	2
30006175	10.1016/j.ejmech.2018.06.059	Carbonic anhydrase 12	2
30006175	10.1016/j.ejmech.2018.06.059	Carbonic anhydrase 9	2
30006175	10.1016/j.ejmech.2018.06.059	Carbonic anhydrase 7	2
30006175	10.1016/j.ejmech.2018.06.059	Carbonic anhydrase 6	2
30006175	10.1016/j.ejmech.2018.06.059	Carbonic anhydrase 5B, mitochondrial	2
30006175	10.1016/j.ejmech.2018.06.059	Carbonic anhydrase 5A, mitochondrial	2
30006175	10.1016/j.ejmech.2018.06.059	Carbonic anhydrase 4	2
30006175	10.1016/j.ejmech.2018.06.059	Carbonic anhydrase 3	2
30006175	10.1016/j.ejmech.2018.06.059	Carbonic anhydrase 2	2
30006175	10.1016/j.ejmech.2018.06.059	Carbonic anhydrase 1	2

Data from ChEMBL 36 via Core Engine