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Compound Detail

CHEMBL603075

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Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL603075
Phase Preclinical
Structure Type MOL
InChI Key HZZMEZIKHHEEDD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
3.40
ALogP
5
HBA
2
HBD
82.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N6O2
MW 418.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.63

Activity Summary

Ki 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V1a receptor
CHEMBL1889
 Ki 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vasopressin V1a receptor Ki = 170.0 nM 6.77 Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cel... 20104850

Literature References

PubMed DOI Target Context # Activities
20104850 10.1021/jm901084f Vasopressin V1a receptor 3
20104850 10.1021/jm901084f Oxytocin receptor 3
20104850 10.1021/jm901084f Vasopressin V2 receptor 2

Data from ChEMBL 36 via Core Engine