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Compound Detail

CHEMBL2048855

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Cc1csc(N(C(=O)CSc2ccc(-c3ccccc3)nn2)C2CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2048855
Phase Preclinical
Structure Type MOL
InChI Key DPONSKCACOZTGN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
4.20
ALogP
6
HBA
0
HBD
59.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N4OS2
MW 382.51
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.30

Activity Summary

IC50 2 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 12 member 5
CHEMBL1615384
 IC50 7.21 7.21 61.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.7 4.7 20000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 57.0 mL.min-1.kg-1 Rattus norvegicus
T1/2 0.15 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Solute carrier family 12 member 5 IC50 = 61.0 nM 7.21 Antagonist activity at KCC2 expressed in human HEK293 cells assessed as decrease... 22727639
Cytochrome P450 1A2 IC50 = 20000.0 nM 4.7 Inhibition of CYP1A2 in human liver microsomes 22727639

Literature References

PubMed DOI Target Context # Activities
22727639 10.1016/j.bmcl.2012.05.126 Solute carrier family 12 member 5 4
22727639 10.1016/j.bmcl.2012.05.126 Rattus norvegicus 3
22727639 10.1016/j.bmcl.2012.05.126 Cytochrome P450 3A4 1
22727639 10.1016/j.bmcl.2012.05.126 Cytochrome P450 2C9 1
22727639 10.1016/j.bmcl.2012.05.126 Cytochrome P450 1A2 1
22727639 10.1016/j.bmcl.2012.05.126 Cytochrome P450 2D6 1
22727639 10.1016/j.bmcl.2012.05.126 Solute carrier family 12 member 2 1
22727639 10.1016/j.bmcl.2012.05.126 Plasma 1
22727639 10.1016/j.bmcl.2012.05.126 Unchecked 1

Data from ChEMBL 36 via Core Engine