Compound Detail

CHEMBL4439634

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Cc1cc(N2CC(C(=O)O)CC2=O)cc(C)c1S(=O)(=O)Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4439634
Phase	Preclinical
Structure Type	MOL
InChI Key	ZGAMYSVQDGMDNG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

331.8

MW (Da)

1.67

ALogP

HBA

HBD

91.8

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 10 meas. best 10.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 9 CHEMBL3594	Kd	10.52	10.52	0.0	1
Carbonic anhydrase 7 CHEMBL2326	Kd	10.51	10.51	0.0	1
Carbonic anhydrase 2 CHEMBL205	Kd	10.37	10.37	0.0	1
Carbonic anhydrase 14 CHEMBL3510	Kd	10.17	10.17	0.1	1
Carbonic anhydrase 4 CHEMBL3729	Kd	9.57	9.57	0.3	1
Carbonic anhydrase 1 CHEMBL261	Kd	9.24	9.24	0.6	1
Carbonic anhydrase 13 CHEMBL3912	Kd	9.2	9.2	0.6	1
Carbonic anhydrase 12 CHEMBL3242	Kd	9.01	9.01	1.0	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Kd	9.0	9.0	1.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 9	Kd	=	0.03	nM	10.52	Inhibition of human recombinant CA9 assessed as intrinsic dissociation constant ...	33905966
Carbonic anhydrase 7	Kd	=	0.031	nM	10.51	Inhibition of human recombinant CA7 assessed as intrinsic dissociation constant ...	33905966
Carbonic anhydrase 2	Kd	=	0.043	nM	10.37	Inhibition of human recombinant CA2 assessed as intrinsic dissociation constant ...	33905966
Carbonic anhydrase 14	Kd	=	0.068	nM	10.17	Inhibition of human recombinant CA14 assessed as intrinsic dissociation constant...	33905966
Carbonic anhydrase 4	Kd	=	0.27	nM	9.57	Inhibition of human recombinant CA4 assessed as intrinsic dissociation constant ...	33905966
Carbonic anhydrase 1	Kd	=	0.58	nM	9.24	Inhibition of human recombinant CA1 assessed as intrinsic dissociation constant ...	33905966
Carbonic anhydrase 13	Kd	=	0.63	nM	9.2	Inhibition of human recombinant CA13 assessed as intrinsic dissociation constant...	33905966
Carbonic anhydrase 12	Kd	=	0.98	nM	9.01	Inhibition of human recombinant CA12 assessed as intrinsic dissociation constant...	33905966
Carbonic anhydrase 5B, mitochondrial	Kd	=	1.0	nM	9.0	Inhibition of human recombinant CA5B assessed as intrinsic dissociation constant...	33905966

PubMed	DOI	Target Context	# Activities
30553625	10.1016/j.bmc.2018.12.011	Carbonic anhydrase 13	1
33905966	10.1016/j.bmc.2021.116140	Carbonic anhydrase 14	1
33905966	10.1016/j.bmc.2021.116140	Carbonic anhydrase 9	1
33905966	10.1016/j.bmc.2021.116140	Carbonic anhydrase 7	1
33905966	10.1016/j.bmc.2021.116140	Carbonic anhydrase 6	1
33905966	10.1016/j.bmc.2021.116140	Carbonic anhydrase 5B, mitochondrial	1
33905966	10.1016/j.bmc.2021.116140	Carbonic anhydrase 5A, mitochondrial	1
33905966	10.1016/j.bmc.2021.116140	Carbonic anhydrase 4	1
33905966	10.1016/j.bmc.2021.116140	Carbonic anhydrase 2	1
33905966	10.1016/j.bmc.2021.116140	Carbonic anhydrase 1	1
30553625	10.1016/j.bmc.2018.12.011	Carbonic anhydrase 14	1
30553625	10.1016/j.bmc.2018.12.011	Carbonic anhydrase 2	1
30553625	10.1016/j.bmc.2018.12.011	Carbonic anhydrase 12	1
30553625	10.1016/j.bmc.2018.12.011	Carbonic anhydrase 9	1
30553625	10.1016/j.bmc.2018.12.011	Carbonic anhydrase 7	1
30553625	10.1016/j.bmc.2018.12.011	Carbonic anhydrase 6	1
30553625	10.1016/j.bmc.2018.12.011	Carbonic anhydrase 5B, mitochondrial	1
30553625	10.1016/j.bmc.2018.12.011	Carbonic anhydrase 5A, mitochondrial	1
30553625	10.1016/j.bmc.2018.12.011	Carbonic anhydrase 3	1
30553625	10.1016/j.bmc.2018.12.011	Carbonic anhydrase 4	1

Data from ChEMBL 36 via Core Engine