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Compound Detail

CHEMBL3901386

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O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCC3)CC2)c1)c1cccc(C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3901386
Phase Preclinical
Structure Type MOL
InChI Key UPNCHJIULVXTQB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

474.5
MW (Da)
4.62
ALogP
4
HBA
2
HBD
74.3
PSA (Ų)
0.64
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 C25H29F3N4O2
MW 474.53
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.90

Activity Summary

EC50 1 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Atypical chemokine receptor 3
CHEMBL2010631
 EC50 9.22 9.22 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Atypical chemokine receptor 3 EC50 = 0.6 nM 9.22 In Vitro Assay: CHO-K1 CXCR7 b-arrestin cells are detached from culture dishes w... -

Data from ChEMBL 36 via Core Engine