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Compound Detail

CHEMBL3263756

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Cc1nc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2C2CCCC2)ccc1C#N

Basic Information

ChEMBL ID CHEMBL3263756
Phase Preclinical
Structure Type MOL
InChI Key RJQJDEABEOFARD-HXUWFJFHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
4.13
ALogP
5
HBA
1
HBD
89.6
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N4O2
MW 374.44
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.15

Activity Summary

IC50 2 meas. best 7.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
IC50 7.67 7.67 21.4 1
Progesterone receptor
CHEMBL208
IC50 5.28 5.28 5310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
24738581 10.1021/jm500206r No relevant target 2
24738581 10.1021/jm500206r Mineralocorticoid receptor 1
24738581 10.1021/jm500206r Progesterone receptor 1
24738581 10.1021/jm500206r Glucocorticoid receptor 1
24738581 10.1021/jm500206r Androgen receptor 1
24738581 10.1021/jm500206r Unchecked 1

Data from ChEMBL 36 via Core Engine