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Compound Detail

CHEMBL3890099

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O=C(Nc1ccc(Cl)c(CN2CCC(C(=O)NC3CCCC3)CC2)c1)c1ccc(F)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3890099
Phase Preclinical
Structure Type MOL
InChI Key UFKCJNOHPQFFOM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

459.0
MW (Da)
4.40
ALogP
4
HBA
2
HBD
74.3
PSA (Ų)
0.67
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 C24H28ClFN4O2
MW 458.97
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -2.09

Activity Summary

EC50 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Atypical chemokine receptor 3
CHEMBL2010631
 EC50 9.4 9.4 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Atypical chemokine receptor 3 EC50 = 0.4 nM 9.4 In Vitro Assay: CHO-K1 CXCR7 b-arrestin cells are detached from culture dishes w... -

Data from ChEMBL 36 via Core Engine