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Compound Detail

CHEMBL4577956

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N=C(c1ccc2c(c1)NC(=O)CO2)[C@@H](Sc1nnc[nH]1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4577956
Phase Preclinical
Structure Type MOL
InChI Key QOPBYMFPPXZDDP-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.04
ALogP
6
HBA
3
HBD
103.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15N5O2S
MW 365.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.20

Activity Summary

Ki 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 Ki 6.3 6.3 501.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor Ki = 501.19 nM 6.3 Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radi... 30596500

Literature References

PubMed DOI Target Context # Activities
30596500 10.1021/acs.jmedchem.8b01523 Mineralocorticoid receptor 1
30596500 10.1021/acs.jmedchem.8b01523 No relevant target 1

Data from ChEMBL 36 via Core Engine